5-acetyl-N,2,4-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 672404
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-14-19(15(2)22-20(14)16(3)25)21(26)23(4)12-17-10-11-24(13-17)18-8-6-5-7-9-18/h5-9,17,22H,10-13H2,1-4H3
• InChIKey: KHZQJROEEOMPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N,2,4-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N,2,4-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N,2,4-trimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.477959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.365755
• LogD (pH = 7.4): 2.5149884
• Log P: 2.517269
• 摩尔折射率: 106.2276 cm^3
• 极化性: 39.19505 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.57
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5