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

• ChemBase编号: 364737
• 分子式: C25H29N3O7
• 平均质量: 483.51366
• 单一同位素质量: 483.20055028
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)COc1ccccc1)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)COc1ccccc1
• InChI: InChI=1S/C25H29N3O7/c1-33-20-15-21(29)27-14-13-26(22(30)16-35-17-7-4-3-5-8-17)12-10-18(27)23(20)24(31)28-11-6-9-19(28)25(32)34-2/h3-5,7-8,15,19H,6,9-14,16H2,1-2H3/t19-/m0/s1
• InChIKey: PWSNURNBVOOYBY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[9-methoxy-7-oxo-3-(2-phenoxyacetyl)-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-(2-phenoxyacetyl)-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-(phenoxyacetyl)-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

• Acid pKa: 16.571236
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2324142
• LogD (pH = 7.4): -0.23241176
• Log P: -0.23241171
• 摩尔折射率: 127.5596 cm^3
• 极化性: 48.50476 Å^3
• 极化表面积: 105.69 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: 7
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 5