methyl 3-[(2-fluoro-4-methoxyphenyl)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: 557522
• 分子式: C25H30FN3O6
• 平均质量: 487.5206032
• 单一同位素质量: 487.21186392
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)OC)F)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C25H30FN3O6/c1-27-13-16(10-22(27)30)15-35-21-12-23(31)29-9-8-28(7-6-20(29)24(21)25(32)34-3)14-17-4-5-18(33-2)11-19(17)26/h4-5,11-12,16H,6-10,13-15H2,1-3H3
• InChIKey: JXTZGJZMOKXXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8685153
• LogD (pH = 7.4): 0.28272602
• Log P: 0.3629757
• 摩尔折射率: 128.8268 cm^3
• 极化性: 48.48674 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.35
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6