4-acetamido-2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 859359
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(c1c(cc(NC(=O)C)cc1)C)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(cc1C)NC(=O)C)C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)11-22-8-7-16(12-22)10-20-19(24)18-6-5-17(9-14(18)3)21-15(4)23/h5-6,9,13,16H,7-8,10-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: JIJUSMTUFKSIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-acetamido-2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 4-(acetylamino)-N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.759659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.324218
• LogD (pH = 7.4): -0.34791812
• Log P: 2.127392
• 摩尔折射率: 99.2508 cm^3
• 极化性: 37.17431 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.72
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6