(1R,3S)-7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase编号: 783141
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CCC3([C@@H](C[C@@H]3O)O)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C21H27N3O3/c1-14-10-15(2)24(22-14)13-16-4-3-5-17(11-16)20(27)23-8-6-21(7-9-23)18(25)12-19(21)26/h3-5,10-11,18-19,25-26H,6-9,12-13H2,1-2H3/t18-,19+
• InChIKey: TZFZUGOZRGCRQF-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC传统名: (1R,3S)-7-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-7-azaspiro[3.5]nonane-1,3-diol
• 别名: (1R*,3S*)-7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-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): 0.6355938
• LogD (pH = 7.4): 0.6383269
• Log P: 0.6383619
• 摩尔折射率: 115.1389 cm^3
• 极化性: 39.37192 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.38
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3