4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 830486
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)CC(NC(=O)c2[nH]cc(c2)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-14-9-19(22-11-14)21(26)23-17-10-20(25)24(13-17)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-9,11,17,22H,10,12-13H2,1H3,(H,23,26)
• InChIKey: MAZIOUSQBRSKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: 4-methyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.737603
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5184662
• LogD (pH = 7.4): 2.5184662
• Log P: 2.5184665
• 摩尔折射率: 100.8742 cm^3
• 极化性: 39.426258 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.91
• LOG S: -4.22
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4