N-(cyclopropylmethyl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-propylpropanamide

• ChemBase编号: 387467
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N(CC2CC2)CCC)CCC1=O
• Canonical SMILES: CCCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)CC1CC1
• InChI: InChI=1S/C25H32N2O2/c1-2-15-27(18-19-7-8-19)24(29)12-14-25(13-11-23(28)26-25)17-20-9-10-21-5-3-4-6-22(21)16-20/h3-6,9-10,16,19H,2,7-8,11-15,17-18H2,1H3,(H,26,28)
• InChIKey: RKSWOXQDDWFOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7105107
• LogD (pH = 7.4): 3.710512
• Log P: 3.710512
• 摩尔折射率: 116.0047 cm^3
• 极化性: 46.4459 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7