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

• ChemBase编号: 359190
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-11-4-6-14(7-5-11)15-9-22(10-16(15)21-13(3)23)18(24)17-19-8-12(2)20-17/h4-8,15-16H,9-10H2,1-3H3,(H,19,20)(H,21,23)/t15-,16+/m0/s1
• InChIKey: WEDCGAOMGFNFQZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.240007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.75649536
• LogD (pH = 7.4): 0.7582137
• Log P: 0.75829685
• 摩尔折射率: 91.4661 cm^3
• 极化性: 34.648964 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.51
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3