N-[(3S,4R)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 481271
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(cnc1)CC)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)Cc1cncn1CC
• InChI: InChI=1S/C19H26N4O2/c1-4-23-13-20-9-16(23)10-22-11-18(19(12-22)21-14(2)24)15-5-7-17(25-3)8-6-15/h5-9,13,18-19H,4,10-12H2,1-3H3,(H,21,24)/t18-,19+/m0/s1
• InChIKey: UTCNOWIEXKPACW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3-ethylimidazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.502426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4125191
• LogD (pH = 7.4): 0.16681856
• Log P: 0.72217864
• 摩尔折射率: 98.0131 cm^3
• 极化性: 37.748447 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.27
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6