2-methyl-2-phenyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 450674
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(C(c1ccccc1)(C)C)NCC1CN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O/c1-21(2,18-8-4-3-5-9-18)20(25)23-14-17-11-13-24(15-17)16-19-10-6-7-12-22-19/h3-10,12,17H,11,13-16H2,1-2H3,(H,23,25)
• InChIKey: ZMJFIXCFEPLUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 2-methyl-2-phenyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 2-methyl-2-phenyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.641149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.638201
• LogD (pH = 7.4): 2.337061
• Log P: 2.7993956
• 摩尔折射率: 100.6628 cm^3
• 极化性: 39.461662 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.61
• LOG S: -1.74
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6