methyl (2S)-1-{3-[(2,3-difluorophenyl)methyl]-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: 369701
• 分子式: C24H27F2N3O5
• 平均质量: 475.4850864
• 单一同位素质量: 475.19187742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(c(F)ccc1)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)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H27F2N3O5/c1-33-19-13-20(30)28-12-11-27(14-15-5-3-6-16(25)22(15)26)10-8-17(28)21(19)23(31)29-9-4-7-18(29)24(32)34-2/h3,5-6,13,18H,4,7-12,14H2,1-2H3/t18-/m0/s1
• InChIKey: UEQIZARCTCILKG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-[(2,3-difluorophenyl)methyl]-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-[(2,3-difluorophenyl)methyl]-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-(2,3-difluorobenzyl)-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): 0.26465222
• LogD (pH = 7.4): 1.0077609
• Log P: 1.0336673
• 摩尔折射率: 122.3717 cm^3
• 极化性: 45.685127 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.11
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4