(1R,2S,6R,7S)-4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 483130
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)C
• Canonical SMILES: O=C(c1cc(C)n2c(n1)cc(n2)C)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H24N4O/c1-11-7-18-20-17(8-12(2)23(18)21-11)19(24)22-9-15-13-3-4-14(6-5-13)16(15)10-22/h7-8,13-16H,3-6,9-10H2,1-2H3/t13-,14+,15-,16+
• InChIKey: IPOZDLIPVJHQHN-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.339025
• LogD (pH = 7.4): 2.3392112
• Log P: 2.3392136
• 摩尔折射率: 103.1936 cm^3
• 极化性: 34.986805 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.5
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 1