2-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 479788
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CNC1CC1)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)Cc1cccnc1)CNC1CC1
• InChI: InChI=1S/C21H25N3O/c25-21(14-23-18-10-11-18)24(15-16-5-4-12-22-13-16)20-9-3-7-17-6-1-2-8-19(17)20/h1-2,4-6,8,12-13,18,20,23H,3,7,9-11,14-15H2
• InChIKey: RZDFAQJSWVHZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: N~2~-cyclopropyl-N~1~-(pyridin-3-ylmethyl)-N~1~-(1,2,3,4-tetrahydronaphthalen-1-yl)glycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3107916
• LogD (pH = 7.4): 1.4110252
• Log P: 2.6111455
• 摩尔折射率: 98.8549 cm^3
• 极化性: 38.644974 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: 2.12
• LOG S: -2.16
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6