2-(1-methyl-1H-pyrrol-3-yl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 473324
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(Cc2cc(ccc2)C)CC(CNC(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCC1CCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O/c1-16-4-3-5-17(10-16)14-23-9-7-19(15-23)12-21-20(24)11-18-6-8-22(2)13-18/h3-6,8,10,13,19H,7,9,11-12,14-15H2,1-2H3,(H,21,24)
• InChIKey: HZHNZSBFAIHOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-{[1-(3-methylbenzyl)pyrrolidin-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.087826
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6237381
• LogD (pH = 7.4): 0.8826071
• Log P: 2.653577
• 摩尔折射率: 98.9631 cm^3
• 极化性: 37.903057 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.15
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6