1-cyclopropyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 780087
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3c(C)cccc3)CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CC1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-15-5-2-3-6-18(15)21-9-4-10-22(12-11-21)20(25)16-13-19(24)23(14-16)17-7-8-17/h2-3,5-6,16-17H,4,7-14H2,1H3
• InChIKey: UDUNEBSAMXLTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3133847
• LogD (pH = 7.4): 1.4384612
• Log P: 1.4403137
• 摩尔折射率: 98.5225 cm^3
• 极化性: 37.405766 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3