2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 608519
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(C(=O)c2c(cc(n3nnnc3)cc2)O)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C16H19N5O3/c1-24-15-10-2-3-11(15)8-20(7-10)16(23)13-5-4-12(6-14(13)22)21-9-17-18-19-21/h4-6,9-11,15,22H,2-3,7-8H2,1H3/t10-,11+,15+
• InChIKey: BGZVVFHTMAEIQJ-HBYGRHMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.99995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1098431
• LogD (pH = 7.4): 1.0146769
• Log P: 1.1112046
• 摩尔折射率: 89.3517 cm^3
• 极化性: 33.121464 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.26
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3