methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 415919
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3ncccc3ccc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H30N4O5/c1-35-27(34)25-21-9-12-29(18-20-6-2-5-19-7-3-10-28-26(19)20)13-14-31(21)24(33)17-22(25)36-16-15-30-11-4-8-23(30)32/h2-3,5-7,10,17H,4,8-9,11-16,18H2,1H3
• InChIKey: LHPXOIFWEYMKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(quinolin-8-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-3-(8-quinolinylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5685468
• LogD (pH = 7.4): 0.19305576
• Log P: 0.8756467
• 摩尔折射率: 136.0593 cm^3
• 极化性: 52.821888 Å^3
• 极化表面积: 92.28 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: 1.84
• LOG S: -1.34
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 7