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

• ChemBase编号: 457791
• 分子式: C25H35N3O6
• 平均质量: 473.5619
• 单一同位素质量: 473.25258586
• SMILES: C1(C(C1C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCN1C(=O)CCC1)C(=O)OC)(C)C)(C)C
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C25H35N3O6/c1-24(2)21(25(24,3)4)22(31)27-10-8-16-20(23(32)33-5)17(15-19(30)28(16)12-11-27)34-14-13-26-9-6-7-18(26)29/h15,21H,6-14H2,1-5H3
• InChIKey: FHFPSXLVJQBSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-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): 0.17433965
• LogD (pH = 7.4): 0.17434192
• Log P: 0.17434195
• 摩尔折射率: 127.2432 cm^3
• 极化性: 48.535847 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: 1.95
• LOG S: -1.82
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6