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

• ChemBase编号: 741611
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)Cc2cnccc2)CC1
• Canonical SMILES: O=C(Cc1cccnc1)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O/c1-16-5-2-3-7-19(16)15-23-10-8-18(14-23)13-22-20(24)11-17-6-4-9-21-12-17/h2-7,9,12,18H,8,10-11,13-15H2,1H3,(H,22,24)
• InChIKey: RGAMIUBDVOQBIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2856375
• LogD (pH = 7.4): 0.19981514
• Log P: 2.1323445
• 摩尔折射率: 97.1507 cm^3
• 极化性: 37.537556 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: 1.37
• LOG S: -1.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6