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

• ChemBase编号: 727213
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)CC(NC(=O)C2CCCC2)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1CCCC1)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c24-20-12-18(22-21(25)16-7-1-2-8-16)14-23(20)13-17-10-5-9-15-6-3-4-11-19(15)17/h3-6,9-11,16,18H,1-2,7-8,12-14H2,(H,22,25)
• InChIKey: QBTOOMSFSNKGJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.751132
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8199186
• LogD (pH = 7.4): 2.8199189
• Log P: 2.8199189
• 摩尔折射率: 97.1274 cm^3
• 极化性: 39.062447 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4