N-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-phenylpropanamide

• ChemBase编号: 511669
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(C(c1ccccc1)(C)C)NCC1CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)NCC1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H26N4O/c1-19(2,16-6-4-3-5-7-16)18(24)22-12-15-8-11-23(13-15)14-17-20-9-10-21-17/h3-7,9-10,15H,8,11-14H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: YQRQUDKNEYMFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-phenylpropanamide
• IUPAC传统名: N-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-phenylpropanamide
• 别名: N-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.618123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32849273
• LogD (pH = 7.4): 1.6780962
• Log P: 1.8902926
• 摩尔折射率: 95.6237 cm^3
• 极化性: 37.15766 Å^3
• 极化表面积: 61.02 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: 1.22
• LOG S: -2.62
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6