N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 462461
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(Cc2cc(c(cc2)C)C)CC(CNC(=O)Cc2cnccc2)CC1
• Canonical SMILES: O=C(Cc1cccnc1)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16-5-6-19(10-17(16)2)14-24-9-7-20(15-24)13-23-21(25)11-18-4-3-8-22-12-18/h3-6,8,10,12,20H,7,9,11,13-15H2,1-2H3,(H,23,25)
• InChIKey: DPBLPXPZDRBYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.641914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69905597
• LogD (pH = 7.4): 0.9053473
• Log P: 2.645766
• 摩尔折射率: 102.1919 cm^3
• 极化性: 39.30312 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: 1.83
• LOG S: -1.92
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6