(3R,4S)-4-[ethyl({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]oxolan-3-ol

• ChemBase编号: 482131
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(nn[nH]n1)c1ccc(CN([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C14H19N5O2/c1-2-19(12-8-21-9-13(12)20)7-10-3-5-11(6-4-10)14-15-17-18-16-14/h3-6,12-13,20H,2,7-9H2,1H3,(H,15,16,17,18)/t12-,13-/m0/s1
• InChIKey: PSUCCXPWPYORTH-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.821847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1395572
• LogD (pH = 7.4): 0.543333
• Log P: 0.6224297
• 摩尔折射率: 91.4187 cm^3
• 极化性: 30.663782 Å^3
• 极化表面积: 87.16 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.28
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 5