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

• ChemBase编号: 477096
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCc1ccc(cc1)C)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C27H33N3O6/c1-18-6-8-19(9-7-18)10-11-23(31)28-14-12-20-25(22(35-2)17-24(32)29(20)16-15-28)26(33)30-13-4-5-21(30)27(34)36-3/h6-9,17,21H,4-5,10-16H2,1-3H3/t21-/m0/s1
• InChIKey: LGWRFUDZHVKKOU-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{9-methoxy-3-[3-(4-methylphenyl)propanoyl]-7-oxo-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-3-[3-(4-methylphenyl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-({9-methoxy-3-[3-(4-methylphenyl)propanoyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.043012
• LogD (pH = 7.4): 1.0430145
• Log P: 1.0430145
• 摩尔折射率: 135.9616 cm^3
• 极化性: 51.385094 Å^3
• 极化表面积: 96.46 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: 1.53
• LOG S: -4.29
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5