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

• ChemBase编号: 428753
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c[nH]c3c1cccc3)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H29N3O4/c1-31-25(30)24-21-10-11-27(16-17-15-26-20-9-5-4-8-19(17)20)12-13-28(21)23(29)14-22(24)32-18-6-2-3-7-18/h4-5,8-9,14-15,18,26H,2-3,6-7,10-13,16H2,1H3
• InChIKey: ASMPZANJPWVMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-(1H-indol-3-ylmethyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-(1H-indol-3-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-(1H-indol-3-ylmethyl)-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: 15.973114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09864179
• LogD (pH = 7.4): 1.8722774
• Log P: 2.698914
• 摩尔折射率: 124.4521 cm^3
• 极化性: 48.356026 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.06
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5