3-(2-methyl-5-oxopyrrolidin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase编号: 526478
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1C(=O)CCC1(CCC(=O)NC1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCC1(C)CCC(=O)N1
• InChI: InChI=1S/C18H24N2O2/c1-18(12-10-17(22)20-18)11-9-16(21)19-15-8-4-6-13-5-2-3-7-14(13)15/h2-3,5,7,15H,4,6,8-12H2,1H3,(H,19,21)(H,20,22)
• InChIKey: QYHFXIHHKJMBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-5-oxopyrrolidin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-(2-methyl-5-oxopyrrolidin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-(2-methyl-5-oxo-2-pyrrolidinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.444869
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.894391
• LogD (pH = 7.4): 1.8943912
• Log P: 1.8943912
• 摩尔折射率: 85.6186 cm^3
• 极化性: 33.303715 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.67
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4