methyl (2S)-1-[3-(2,5-difluorobenzoyl)-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: 339497
• 分子式: C24H25F2N3O6
• 平均质量: 489.4686064
• 单一同位素质量: 489.17114198
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(ccc(c1)F)F)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(F)ccc1F
• InChI: InChI=1S/C24H25F2N3O6/c1-34-19-13-20(30)28-11-10-27(22(31)15-12-14(25)5-6-16(15)26)9-7-17(28)21(19)23(32)29-8-3-4-18(29)24(33)35-2/h5-6,12-13,18H,3-4,7-11H2,1-2H3/t18-/m0/s1
• InChIKey: XWPSGJWONVRDMO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[3-(2,5-difluorobenzoyl)-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-difluorobenzoyl)-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-difluorobenzoyl)-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): 0.39026052
• LogD (pH = 7.4): 0.390263
• Log P: 0.39026302
• 摩尔折射率: 122.7008 cm^3
• 极化性: 45.269817 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: 1.03
• LOG S: -4.09
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3