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

• ChemBase编号: 542486
• 分子式: C23H31N3O6
• 平均质量: 445.50874
• 单一同位素质量: 445.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)[C@H]1N(C(=O)C)CCC1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C23H31N3O6/c1-15(27)25-10-5-8-18(25)22(29)24-11-9-17-21(23(30)31-2)19(32-16-6-3-4-7-16)14-20(28)26(17)13-12-24/h14,16,18H,3-13H2,1-2H3/t18-/m0/s1
• InChIKey: LZHATHDPTRJXCW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2S)-1-acetylpyrrolidine-2-carbonyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2S)-1-acetylpyrrolidine-2-carbonyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-acetyl-L-prolyl)-9-(cyclopentyloxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16128013
• LogD (pH = 7.4): -0.1612801
• Log P: -0.1612801
• 摩尔折射率: 118.0107 cm^3
• 极化性: 44.873875 Å^3
• 极化表面积: 96.46 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: 1.17
• LOG S: -1.55
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4