(15R,16S,20S)-11-[(2S)-2-[(2S,4R,5E)-5-ethylidene-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-methoxy-3-oxopropyl]-19-(methoxycarbonyl)-16-methyl-17-oxa-3,13λ5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,18-heptaen-13-ylium-3-ide

• ChemBase编号: 304413
• 分子式: C42H44N4O5
• 平均质量: 684.82256
• 单一同位素质量: 684.33117053
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N(CC1)C/C(=C/C)/[C@H](C2)[C@H](Cc1c2c(c3[n+](c1)C[C@H]1[C@H](C3)C(=CO[C@H]1C)C(=O)OC)[n-]c1c2cccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]([C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2)Cc1c[n+]2C[C@@H]3[C@H](C)OC=C([C@H]3Cc2c2c1c1ccccc1[n-]2)C(=O)OC
• InChI: InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/b24-5-/t23-,29-,30-,31-,32+,36-/m0/s1
• InChIKey: QWAUBSSAJRGKPX-XKMAVODYSA-N

名称和登记号

名称

• IUPAC标准名: (15R,16S,20S)-11-[(2S)-2-[(2S,4R,5E)-5-ethylidene-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-methoxy-3-oxopropyl]-19-(methoxycarbonyl)-16-methyl-17-oxa-3,13λ^5-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(13),2(10),4(9),5,7,11,18-heptaen-13-ylium-3-ide
• IUPAC传统名: (15R,16S,20S)-11-[(2S)-2-[(2S,4R,5E)-5-ethylidene-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-methoxy-3-oxopropyl]-19-(methoxycarbonyl)-16-methyl-17-oxa-3,13λ^5-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(13),2(10),4(9),5,7,11,18-heptaen-13-ylium-3-ide
• 别名: Serpentinine

登记号

• CAS号: 36519-42-3

理论计算性质

• Acid pKa: 11.68049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19674708
• LogD (pH = 7.4): 0.9315415
• Log P: 1.0069327
• 摩尔折射率: 198.8973 cm^3
• 极化性: 79.46147 Å^3
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder