(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

• ChemBase编号: 312912
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c12c3n(Cc1c(c1c(n2)ccc(c1)O)CC)c(=O)c1c(c3)[C@](C(=O)OC1)(CC)O
• Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O
• InChI: InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
• InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
• IUPAC传统名: 7-ethyl-10-hydroxycamptothecin
• 别名: SN-38

登记号

• CAS号: 86639-52-3

理论计算性质

• Acid pKa: 9.659211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8634372
• LogD (pH = 7.4): 1.8721043
• Log P: 1.874668
• 摩尔折射率: 106.1156 cm^3
• 极化性: 41.40167 Å^3
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: Topoisomerase

产品相关信息

• 成盐信息: Free Base