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

• ChemBase编号: 601714
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3c(C)cccc3)CCC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H31N3O2/c1-16-8-5-6-9-18(16)22-10-7-11-23(13-12-22)20(26)17-14-19(25)24(15-17)21(2,3)4/h5-6,8-9,17H,7,10-15H2,1-4H3
• InChIKey: KKNZCXMLGGLRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-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): 1.9017798
• LogD (pH = 7.4): 2.0268562
• Log P: 2.028709
• 摩尔折射率: 105.1169 cm^3
• 极化性: 39.973614 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: 2.29
• LOG S: -3.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3