methyl 3-[(2-chloro-4-fluorophenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 535219
• 分子式: C24H27ClFN3O5
• 平均质量: 491.9396832
• 单一同位素质量: 491.16232688
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)F)Cl)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C24H27ClFN3O5/c1-27-12-15(9-21(27)30)14-34-20-11-22(31)29-8-7-28(6-5-19(29)23(20)24(32)33-2)13-16-3-4-17(26)10-18(16)25/h3-4,10-11,15H,5-9,12-14H2,1-2H3
• InChIKey: GYSYVQMMWHRRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-chloro-4-fluorophenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-chloro-4-fluorophenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-chloro-4-fluorobenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11042119
• LogD (pH = 7.4): 1.0763077
• Log P: 1.1246916
• 摩尔折射率: 127.1684 cm^3
• 极化性: 47.87204 Å^3
• 极化表面积: 79.39 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: 1.67
• LOG S: -2.24
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6