methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 527273
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c[nH]c3c1cccc3)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H30N4O5/c1-34-26(33)25-21-8-10-28(17-18-16-27-20-6-3-2-5-19(18)20)11-12-30(21)24(32)15-22(25)35-14-13-29-9-4-7-23(29)31/h2-3,5-6,15-16,27H,4,7-14,17H2,1H3
• InChIKey: IWKKVKNAMIDQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.973114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7835183
• LogD (pH = 7.4): -0.009882693
• Log P: 0.81675404
• 摩尔折射率: 133.2245 cm^3
• 极化性: 51.411495 Å^3
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.51
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 7