(4S,4aS,8aS)-4-phenyl-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-decahydroquinolin-4-ol

• ChemBase编号: 757752
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(17-15-24-26-13-6-12-23-20(17)26)25-14-11-22(28,16-7-2-1-3-8-16)18-9-4-5-10-19(18)25/h1-3,6-8,12-13,15,18-19,28H,4-5,9-11,14H2/t18-,19-,22+/m0/s1
• InChIKey: BXYHWERYOZVKSB-CNNODRBYSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3165267
• LogD (pH = 7.4): 2.31653
• Log P: 2.3165302
• 摩尔折射率: 117.0299 cm^3
• 极化性: 40.55689 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.5
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2