methyl (2S)-1-[3-(1H-indole-2-carbonyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 442701
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H28N4O6/c1-35-21-15-22(31)29-13-12-28(24(32)18-14-16-6-3-4-7-17(16)27-18)11-9-19(29)23(21)25(33)30-10-5-8-20(30)26(34)36-2/h3-4,6-7,14-15,20,27H,5,8-13H2,1-2H3/t20-/m0/s1
• InChIKey: KLEIUVSEUMBXPK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[3-(1H-indole-2-carbonyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[3-(1H-indole-2-carbonyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[3-(1H-indol-2-ylcarbonyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.327858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12361967
• LogD (pH = 7.4): 0.12361773
• Log P: 0.12362226
• 摩尔折射率: 133.232 cm^3
• 极化性: 50.919292 Å^3
• 极化表面积: 112.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.36
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 3