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

• ChemBase编号: 842791
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCCc1c[nH]nc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCCc1c[nH]nc1)O
• InChI: InChI=1S/C17H27N3O3/c1-16(23-2)10-14(21)17(16)6-8-20(9-7-17)15(22)5-3-4-13-11-18-19-12-13/h11-12,14,21H,3-10H2,1-2H3,(H,18,19)/t14-,16+/m1/s1
• InChIKey: BQAMEAAEQITGAF-ZBFHGGJFSA-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]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.156743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2521432
• LogD (pH = 7.4): 0.2522852
• Log P: 0.2522871
• 摩尔折射率: 88.2119 cm^3
• 极化性: 34.005325 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.19
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5