N-cyclopropyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 428122
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC2CC2)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)NC1CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O2/c24-19(22-18-7-8-18)9-11-21(12-10-20(25)23-21)14-15-5-6-16-3-1-2-4-17(16)13-15/h1-6,13,18H,7-12,14H2,(H,22,24)(H,23,25)
• InChIKey: UARXQLCVURNUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.532618
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2924926
• LogD (pH = 7.4): 2.2924929
• Log P: 2.2924929
• 摩尔折射率: 97.1046 cm^3
• 极化性: 39.06356 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.83
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6