methyl (2S)-1-[9-methoxy-7-oxo-3-(quinolin-7-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 331937
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2ncccc2cc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C27H30N4O5/c1-35-23-16-24(32)30-14-13-29(17-18-7-8-19-5-3-10-28-20(19)15-18)12-9-21(30)25(23)26(33)31-11-4-6-22(31)27(34)36-2/h3,5,7-8,10,15-16,22H,4,6,9,11-14,17H2,1-2H3/t22-/m0/s1
• InChIKey: WNBAFAXMSWSFDJ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[9-methoxy-7-oxo-3-(quinolin-7-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[9-methoxy-7-oxo-3-(quinolin-7-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[9-methoxy-7-oxo-3-(7-quinolinylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1047409
• LogD (pH = 7.4): 0.541136
• Log P: 0.9059181
• 摩尔折射率: 135.8602 cm^3
• 极化性: 52.82093 Å^3
• 极化表面积: 92.28 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: 7
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.06
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4