N-[(3S,4R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 653680
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O/c1-13-4-6-15(7-5-13)16-10-22(11-17(16)20-14(2)23)12-18-19-8-9-21(18)3/h4-9,16-17H,10-12H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: AGKFQXMGCIOJAN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.72736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40843925
• LogD (pH = 7.4): 0.9775874
• Log P: 1.1896286
• 摩尔折射率: 91.292 cm^3
• 极化性: 35.15586 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4