1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 697217
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cn1cnnn1)O
• InChI: InChI=1S/C13H21N5O3/c1-12(21-2)7-10(19)13(12)3-5-17(6-4-13)11(20)8-18-9-14-15-16-18/h9-10,19H,3-8H2,1-2H3/t10-,12+/m1/s1
• InChIKey: IIHKXHJQYOARCM-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-(1H-tetrazol-1-ylacetyl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7213334
• LogD (pH = 7.4): -1.7213334
• Log P: -1.7213334
• 摩尔折射率: 87.5761 cm^3
• 极化性: 28.68049 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: -0.63
• LOG S: -2.13
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3