methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 680157
• 分子式: C24H26F3N3O5
• 平均质量: 493.4755496
• 单一同位素质量: 493.18245561
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(ccc1F)F)F)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CN(C(=O)C2)C)cc(=O)n2c1CCN(CC2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H26F3N3O5/c1-28-11-14(9-20(28)31)13-35-19-10-21(32)30-8-7-29(6-5-18(30)22(19)24(33)34-2)12-15-16(25)3-4-17(26)23(15)27/h3-4,10,14H,5-9,11-13H2,1-2H3
• InChIKey: VIXCUUVJQMFXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-3-(2,3,6-trifluorobenzyl)-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): 0.3641923
• LogD (pH = 7.4): 0.7964957
• Log P: 0.80605084
• 摩尔折射率: 122.7964 cm^3
• 极化性: 45.46284 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: 1.17
• LOG S: -1.92
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6