(1R,3S)-7-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase编号: 461378
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CCC2([C@@H](C[C@@H]2O)O)CC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCC2(CC1)[C@H](O)C[C@@H]2O)Cl)C
• InChI: InChI=1S/C17H23ClN4O3/c1-10-7-12(20-25-10)15-11(16(18)21(2)19-15)9-22-5-3-17(4-6-22)13(23)8-14(17)24/h7,13-14,23-24H,3-6,8-9H2,1-2H3/t13-,14+
• InChIKey: CGGRBLFSJCKGJZ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC传统名: (1R,3S)-7-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• 别名: (1R*,3S*)-7-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.38174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4200011
• LogD (pH = 7.4): 0.19874625
• Log P: 0.52844965
• 摩尔折射率: 106.2458 cm^3
• 极化性: 37.439667 Å^3
• 极化表面积: 87.55 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: 2
• Log P: -0.47
• LOG S: -0.47
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 3