methyl 3-[(1-methyl-1H-indol-3-yl)methyl]-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: 339994
• 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(Cc1cn(c3c1cccc3)C)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C27H32N4O5/c1-28-17-19(20-6-3-4-7-21(20)28)18-29-11-9-22-26(27(34)35-2)23(16-25(33)31(22)13-12-29)36-15-14-30-10-5-8-24(30)32/h3-4,6-7,16-17H,5,8-15,18H2,1-2H3
• InChIKey: FVIBITYHIPVTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-methyl-1H-indol-3-yl)methyl]-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-[(1-methylindol-3-yl)methyl]-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-[(1-methyl-1H-indol-3-yl)methyl]-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6126157
• LogD (pH = 7.4): 0.16143484
• Log P: 1.0404301
• 摩尔折射率: 138.1212 cm^3
• 极化性: 53.171124 Å^3
• 极化表面积: 84.32 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: 7
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.12
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 7