N-[(4-acetamidophenyl)methyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 654717
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1([C@H](CN2CCCC2)CCC1)CC(=O)NCc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(CN1CCC[C@H]1CN1CCCC1)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H30N4O2/c1-16(25)22-18-8-6-17(7-9-18)13-21-20(26)15-24-12-4-5-19(24)14-23-10-2-3-11-23/h6-9,19H,2-5,10-15H2,1H3,(H,21,26)(H,22,25)/t19-/m0/s1
• InChIKey: WCTCGQZHVWFYFH-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.323088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5189993
• LogD (pH = 7.4): -1.1070023
• Log P: 0.9370762
• 摩尔折射率: 105.0385 cm^3
• 极化性: 40.105995 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.76
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7