(3R,4R)-3-cyclobutyl-4-methyl-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-ol

• ChemBase编号: 547249
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H21N5O/c1-12-10-20(11-16(12,22)13-6-5-7-13)15-17-18-19-21(15)14-8-3-2-4-9-14/h2-4,8-9,12-13,22H,5-7,10-11H2,1H3/t12-,16+/m1/s1
• InChIKey: FXECHYAPDWWVTP-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(1-phenyl-1H-tetrazol-5-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.689302
• LogD (pH = 7.4): 2.689302
• Log P: 2.689302
• 摩尔折射率: 86.6027 cm^3
• 极化性: 32.526722 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.9
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3