[(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 593346
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H24N6O2/c24-13-15-12-22(11-14(15)10-21-6-8-25-9-7-21)17-18-19-20-23(17)16-4-2-1-3-5-16/h1-5,14-15,24H,6-13H2/t14-,15-/m1/s1
• InChIKey: DAIZGLFWOWHPGJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1H-tetrazol-5-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.92258
• LogD (pH = 7.4): 0.47709322
• Log P: 0.6387094
• 摩尔折射率: 97.8401 cm^3
• 极化性: 36.59937 Å^3
• 极化表面积: 79.54 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: 1
• Log P: -0.48
• LOG S: -1.6
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5