N-[(3S,4R)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 836296
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(cn(c(c1)C#N)CC)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CCn1cc(cc1C#N)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H26N4O/c1-4-25-12-17(9-19(25)10-22)11-24-13-20(21(14-24)23-16(3)26)18-7-5-15(2)6-8-18/h5-9,12,20-21H,4,11,13-14H2,1-3H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: NVVXEBXSUCCTDP-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.94647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21615791
• LogD (pH = 7.4): 1.5577242
• Log P: 2.4477217
• 摩尔折射率: 104.1167 cm^3
• 极化性: 39.727257 Å^3
• 极化表面积: 61.06 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.89
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 5