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

• ChemBase编号: 504038
• 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)Cc2ncccc2)CC1
• Canonical SMILES: O=C(Cc1ccccn1)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16-6-7-18(11-17(16)2)14-24-10-8-19(15-24)13-23-21(25)12-20-5-3-4-9-22-20/h3-7,9,11,19H,8,10,12-15H2,1-2H3,(H,23,25)
• InChIKey: PLQIHZVTJMNVKL-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-2-yl)acetamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide
• 别名: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.623003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2594124
• LogD (pH = 7.4): 1.2919898
• Log P: 3.0316162
• 摩尔折射率: 101.8199 cm^3
• 极化性: 39.303825 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