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

• ChemBase编号: 532132
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1n(c3c(c1)cccc3)C)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C26H29N3O5/c1-27-19-10-6-3-7-17(19)15-21(27)25(31)28-12-11-20-24(26(32)33-2)22(34-18-8-4-5-9-18)16-23(30)29(20)14-13-28/h3,6-7,10,15-16,18H,4-5,8-9,11-14H2,1-2H3
• InChIKey: BKWCPSHWYIBAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-(1-methyl-1H-indole-2-carbonyl)-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-(1-methylindole-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[(1-methyl-1H-indol-2-yl)carbonyl]-7-oxo-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1991868
• LogD (pH = 7.4): 2.199187
• Log P: 2.199187
• 摩尔折射率: 129.5554 cm^3
• 极化性: 49.59926 Å^3
• 极化表面积: 81.08 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: 0
• Log P: 3.11
• LOG S: -4.81
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4