methyl 3-[2-(3-fluorophenyl)acetyl]-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: 548689
• 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)Cc1cc(F)ccc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C25H28FN3O6/c1-34-25(33)24-19-7-9-28(22(31)15-17-4-2-5-18(26)14-17)10-11-29(19)23(32)16-20(24)35-13-12-27-8-3-6-21(27)30/h2,4-5,14,16H,3,6-13,15H2,1H3
• InChIKey: TVRHUYNRNGBQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(3-fluorophenyl)acetyl]-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-(3-fluorophenyl)acetyl]-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-[(3-fluorophenyl)acetyl]-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: -2.33
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.56

JChem

• 摩尔折射率: 126.7349 cm^3
• 极化性: 47.523727 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19745497
• LogD (pH = 7.4): 0.19745503
• Log P: 0.19745505