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

• ChemBase编号: 362717
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(N(C)C)cc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H36N4O5/c1-28(2)20-10-8-19(9-11-20)18-29-14-12-21-25(23(35-3)17-24(32)30(21)16-15-29)26(33)31-13-6-5-7-22(31)27(34)36-4/h8-11,17,22H,5-7,12-16,18H2,1-4H3
• InChIKey: ZFPLIVGGQAPANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-{[4-(dimethylamino)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-(3-{[4-(dimethylamino)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperidine-2-carboxylate
• 别名: methyl 1-({3-[4-(dimethylamino)benzyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl}carbonyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.78831315
• LogD (pH = 7.4): 0.8980913
• Log P: 1.300876
• 摩尔折射率: 140.9685 cm^3
• 极化性: 52.890068 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.46
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4