3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase编号: 769768
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CCN1C(=O)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)Cc1cccnc1)CCN1CCCC1=O
• InChI: InChI=1S/C23H27N3O2/c27-22-11-5-14-25(22)15-12-23(28)26(17-18-6-4-13-24-16-18)21-10-3-8-19-7-1-2-9-20(19)21/h1-2,4,6-7,9,13,16,21H,3,5,8,10-12,14-15,17H2
• InChIKey: OIHXDAITGICHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

理论计算性质

JChem

• 极化性: 41.99688 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1472876
• LogD (pH = 7.4): 2.2185297
• Log P: 2.219539
• 摩尔折射率: 108.8043 cm^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.41