4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one

• ChemBase编号: 510513
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1c(nnn1CCCC(=O)N1C[C@@]([C@@H](C1)C)(O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H22FN5O2/c1-12-10-22(11-17(12,2)25)15(24)4-3-9-23-20-16(19-21-23)13-5-7-14(18)8-6-13/h5-8,12,25H,3-4,9-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: NNOKEXNXLKVELT-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-1-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9084524
• LogD (pH = 7.4): 1.9084526
• Log P: 1.9084526
• 摩尔折射率: 113.9207 cm^3
• 极化性: 34.888103 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5