N-(adamantan-2-yl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 349264
• 分子式: C28H34N2O2
• 平均质量: 430.58176
• 单一同位素质量: 430.26202834
• SMILES: C1(C2CC3CC1CC(C2)C3)NC(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1C2CC3CC1CC(C2)C3)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H34N2O2/c31-25(29-27-22-13-18-12-19(15-22)16-23(27)14-18)8-10-28(11-9-26(32)30-28)17-21-6-3-5-20-4-1-2-7-24(20)21/h1-7,18-19,22-23,27H,8-17H2,(H,29,31)(H,30,32)
• InChIKey: BQNCSTQXALWMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-yl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(adamantan-2-yl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-2-adamantyl-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.506745
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.00273
• LogD (pH = 7.4): 4.002731
• Log P: 4.002731
• 摩尔折射率: 125.3436 cm^3
• 极化性: 50.509033 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: 4.48
• LOG S: -4.54
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6