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

• ChemBase编号: 487772
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(ccc(c1)C)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)c1cc(C)ccc1C
• InChI: InChI=1S/C26H31N3O6/c1-16-7-8-17(2)18(14-16)24(31)27-11-9-19-23(21(34-3)15-22(30)28(19)13-12-27)25(32)29-10-5-6-20(29)26(33)35-4/h7-8,14-15,20H,5-6,9-13H2,1-4H3/t20-/m0/s1
• InChIKey: NPWQGVFMMBTRHJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[3-(2,5-dimethylbenzoyl)-9-methoxy-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-[3-(2,5-dimethylbenzoyl)-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-(2,5-dimethylbenzoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1316992
• LogD (pH = 7.4): 1.131702
• Log P: 1.131702
• 摩尔折射率: 132.3504 cm^3
• 极化性: 49.2662 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: 1.64
• LOG S: -4.45
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3