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

• ChemBase编号: 452288
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c([nH]c3c1cccc3)C)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H32N4O5/c1-17-20(19-6-4-5-7-21(19)28-17)15-30-9-8-22-26(27(34)35-3)23(13-25(33)31(22)11-10-30)36-16-18-12-24(32)29(2)14-18/h4-7,13,18,28H,8-12,14-16H2,1-3H3
• InChIKey: LTTWMZNBYLQXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.183594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1148148
• LogD (pH = 7.4): -0.349738
• Log P: 0.67626834
• 摩尔折射率: 138.3834 cm^3
• 极化性: 53.172623 Å^3
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6