(1R,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 377718
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-11-6-12(2)22-16(18-11)7-15(19-22)17(23)21-9-13-4-5-14(21)10-20(8-13)26(3,24)25/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: OAVGRXUBVLYBFL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: 5,7-dimethyl-2-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19311853
• LogD (pH = 7.4): -0.19311431
• Log P: -0.19311425
• 摩尔折射率: 107.7583 cm^3
• 极化性: 37.435093 Å^3
• 极化表面积: 87.88 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: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.96
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 1