N-[(3S,4R)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 838810
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C21H26N4O2/c1-14-17(9-18(10-22)24(14)3)11-25-12-20(21(13-25)23-15(2)26)16-5-7-19(27-4)8-6-16/h5-9,20-21H,11-13H2,1-4H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: DJBQCCWGYQTFEV-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.738603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1505617
• LogD (pH = 7.4): 0.6169073
• Log P: 1.6193824
• 摩尔折射率: 105.9398 cm^3
• 极化性: 40.397533 Å^3
• 极化表面积: 70.29 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.49
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 5