methyl 3-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 485202
• 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)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C25H30FN3O6/c1-33-18-6-5-17(19(26)14-18)16-27-9-7-20-24(25(32)34-2)21(15-23(31)29(20)11-10-27)35-13-12-28-8-3-4-22(28)30/h5-6,14-15H,3-4,7-13,16H2,1-2H3
• InChIKey: KJZZJQIECXUTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-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]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-fluoro-4-methoxybenzyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -0.76
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 2.15

JChem

• 摩尔折射率: 128.8176 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: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.52846825
• LogD (pH = 7.4): 0.62277305
• Log P: 0.7030227