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

• ChemBase编号: 775437
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3c(C)cccc3)CCC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-17-7-2-5-10-20(17)23-11-6-12-24(14-13-23)22(27)18-15-21(26)25(16-18)19-8-3-4-9-19/h2,5,7,10,18-19H,3-4,6,8-9,11-16H2,1H3
• InChIKey: IUPQFJUHZVMGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-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): 2.202522
• LogD (pH = 7.4): 2.3275986
• Log P: 2.329451
• 摩尔折射率: 107.7245 cm^3
• 极化性: 41.086933 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: 2.56
• LOG S: -4.08
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3