4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 866185
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CC(C(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CC1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14-3-4-16(9-15(14)2)11-22-7-8-23(13-20(22)26)21(27)17-10-19(25)24(12-17)18-5-6-18/h3-4,9,17-18H,5-8,10-13H2,1-2H3
• InChIKey: BHNSSZQTUDCOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416538
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8268765
• LogD (pH = 7.4): 0.8268766
• Log P: 0.8268766
• 摩尔折射率: 102.4935 cm^3
• 极化性: 39.250004 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4