(1R,3S)-7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 454499
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12n(nc(c1)C(=O)N1CCC3([C@@H](C[C@@H]3OCC)O)CC1)c(cc(n2)C)C
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1nn2c(c1)nc(cc2C)C)O
• InChI: InChI=1S/C19H26N4O3/c1-4-26-16-11-15(24)19(16)5-7-22(8-6-19)18(25)14-10-17-20-12(2)9-13(3)23(17)21-14/h9-10,15-16,24H,4-8,11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ASWISHOOTKOFGI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.551536
• LogD (pH = 7.4): 0.5515402
• Log P: 0.5515403
• 摩尔折射率: 108.4663 cm^3
• 极化性: 37.068806 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.91
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3