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

• ChemBase编号: 577842
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCn1cnnn1)O
• InChI: InChI=1S/C14H23N5O3/c1-13(22-2)9-11(20)14(13)4-7-18(8-5-14)12(21)3-6-19-10-15-16-17-19/h10-11,20H,3-9H2,1-2H3/t11-,13+/m1/s1
• InChIKey: WRCNDVHKALBNCB-YPMHNXCESA-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]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-[3-(1H-tetrazol-1-yl)propanoyl]-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): -1.4843208
• LogD (pH = 7.4): -1.4843206
• Log P: -1.4843206
• 摩尔折射率: 92.2755 cm^3
• 极化性: 30.505238 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.37
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4