(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl 4-[(2H10)piperidin-1-yl]piperidine-1-carboxylate hydrochloride

• ChemBase编号: 171744
• 分子式: C33H39ClN4O6
• 平均质量: 623.13896
• 单一同位素质量: 622.25581267
• SMILES: C1CCCN(C1)C1CCN(CC1)C(=O)Oc1ccc2c(c1)c(c1c(n2)c2n(C1)c(=O)c1c(c2)[C@](C(=O)OC1)(CC)O)CC.Cl
• Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CCC(CC1)N1CCCCC1.Cl
• InChI: InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1
• InChIKey: GURKHSYORGJETM-WAQYZQTGSA-N

名称和登记号

名称

• IUPAC标准名: (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl 4-[(^2H₁₀)piperidin-1-yl]piperidine-1-carboxylate hydrochloride
• IUPAC传统名: (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl 4-[(^2H₁₀)piperidin-1-yl]piperidine-1-carboxylate hydrochloride
• 别名: [1,4’-Bipiperidine]-1’-carboxylic Acid (4S)-4,11-Diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3’,4’:6,7]indolizino[1,2-b]quinolin-9-yl Ester Hydrochloride; Irinotecan-d10 Hydrochloride

登记号

• PubChem SID: 164227654
• PubChem CID: 46781987

理论计算性质

• Acid pKa: 11.711418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6070732
• LogD (pH = 7.4): 0.71578807
• Log P: 2.776473
• 摩尔折射率: 161.3303 cm^3
• 极化性: 63.005684 Å^3
• 极化表面积: 112.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Yellow Solid
• 熔点: >200°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I767502

Deuterated Irinotecan, a DNA topoisomerase inhibitor.

参考文献

• Kunimoto, T., et al.: Cancer Res., 47, 5944 (1987)
• Shimada, Y., et al.: J. Clin. Oncol., 11, 909 (1993)