methyl 3-[2-(2-fluorophenyl)acetyl]-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: 768822
• 分子式: C25H28FN3O6
• 平均质量: 485.5047232
• 单一同位素质量: 485.19621385
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(F)cccc1)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C25H28FN3O6/c1-27-14-16(11-21(27)30)15-35-20-13-23(32)29-10-9-28(8-7-19(29)24(20)25(33)34-2)22(31)12-17-5-3-4-6-18(17)26/h3-6,13,16H,7-12,14-15H2,1-2H3
• InChIKey: LORFJMVIJFWFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-fluorophenyl)acetyl]-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-(2-fluorophenyl)acetyl]-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-fluorophenyl)acetyl]-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): -0.14259207
• LogD (pH = 7.4): -0.14259201
• Log P: -0.14259201
• 摩尔折射率: 126.7441 cm^3
• 极化性: 47.52362 Å^3
• 极化表面积: 96.46 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: 1.42
• LOG S: -2.7
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6