1-cyclopropyl-4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 403730
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CC(C(=O)N2CC(N(c3cc(OC)ccc3)CC2)(C)C)C1)C1CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H29N3O3/c1-21(2)14-22(9-10-24(21)17-5-4-6-18(12-17)27-3)20(26)15-11-19(25)23(13-15)16-7-8-16/h4-6,12,15-16H,7-11,13-14H2,1-3H3
• InChIKey: IVWGLAWKQJEBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(3-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4060637
• LogD (pH = 7.4): 1.4064087
• Log P: 1.406413
• 摩尔折射率: 104.1361 cm^3
• 极化性: 40.00834 Å^3
• 极化表面积: 53.09 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: 1.45
• LOG S: -3.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4