methyl (2S)-1-(9-methoxy-7-oxo-3-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 353095
• 分子式: C27H35N3O6
• 平均质量: 497.5833
• 单一同位素质量: 497.25258586
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(OC(C)C)cc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C27H35N3O6/c1-18(2)36-20-9-7-19(8-10-20)17-28-13-11-21-25(23(34-3)16-24(31)29(21)15-14-28)26(32)30-12-5-6-22(30)27(33)35-4/h7-10,16,18,22H,5-6,11-15,17H2,1-4H3/t22-/m0/s1
• InChIKey: SONXVAWMZVUCHJ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(9-methoxy-7-oxo-3-{[4-(propan-2-yloxy)phenyl]methyl}-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-{3-[(4-isopropoxyphenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[3-(4-isopropoxybenzyl)-9-methoxy-7-oxo-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): -0.36896262
• LogD (pH = 7.4): 1.1388459
• Log P: 1.3639752
• 摩尔折射率: 137.5695 cm^3
• 极化性: 52.435944 Å^3
• 极化表面积: 88.62 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: 2.64
• LOG S: -3.39
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5