(3S,4S)-4-(dimethylamino)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 621072
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@@H]([C@H](C2)O)N(C)C)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)c1nn[nH]n1)C
• InChI: InChI=1S/C14H20N6O/c1-19(2)12-8-20(9-13(12)21)7-10-3-5-11(6-4-10)14-15-17-18-16-14/h3-6,12-13,21H,7-9H2,1-2H3,(H,15,16,17,18)/t12-,13-/m0/s1
• InChIKey: ORXITDLALPFBDV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[4-(2H-tetrazol-5-yl)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.615545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2300842
• LogD (pH = 7.4): -0.6827591
• Log P: -0.41647676
• 摩尔折射率: 93.6457 cm^3
• 极化性: 31.488522 Å^3
• 极化表面积: 81.17 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: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -1.58
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4