1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 784747
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)CCCn1nc(cc1C)C)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)CCCn1nc(cc1C)C)O
• InChI: InChI=1S/C17H27N3O3/c1-12-10-13(2)20(18-12)7-3-4-16(23)19-8-5-17(6-9-19)14(21)11-15(17)22/h10,14-15,21-22H,3-9,11H2,1-2H3/t14-,15+
• InChIKey: GJBLEAIJHQTVKD-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: (1R*,3S*)-7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74309856
• LogD (pH = 7.4): -0.74007565
• Log P: -0.7400369
• 摩尔折射率: 98.8091 cm^3
• 极化性: 33.7812 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.89
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4