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

• ChemBase编号: 415997
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C16H24N6O/c1-3-20(2)9-13-10-21(11-14(13)12-23)16-17-18-19-22(16)15-7-5-4-6-8-15/h4-8,13-14,23H,3,9-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: OTHXFAPLTDIWEL-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.188106
• LogD (pH = 7.4): -0.9595991
• Log P: 1.2140179
• 摩尔折射率: 93.5142 cm^3
• 极化性: 34.78113 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.88
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6