1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 565067
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H23N5O2/c1-12(2)17(24)10-21(9-13(17)3)16(23)8-14-4-6-15(7-5-14)22-11-18-19-20-22/h4-7,11-13,24H,8-10H2,1-3H3/t13-,17-/m1/s1
• InChIKey: AHAATQGPXSQSTE-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.951913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1943232
• LogD (pH = 7.4): 1.1943232
• Log P: 1.1943233
• 摩尔折射率: 92.8252 cm^3
• 极化性: 35.17816 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.53
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4