N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 715260
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)CC(NC(=O)C2CCC2)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1CCC1)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H22N2O2/c23-19-11-17(21-20(24)15-7-4-8-15)13-22(19)12-16-9-3-6-14-5-1-2-10-18(14)16/h1-3,5-6,9-10,15,17H,4,7-8,11-13H2,(H,21,24)
• InChIKey: MQLDRJTUOQSLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• 极化性: 37.2172 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.715435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.37535
• LogD (pH = 7.4): 2.3753502
• Log P: 2.3753502
• 摩尔折射率: 92.5264 cm^3

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.32