(1S,6R)-9-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 639927
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C16H21N5O/c1-10-7-11(2)21-15(18-10)8-14(19-21)16(22)20-12-3-4-13(20)9-17-6-5-12/h7-8,12-13,17H,3-6,9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SCXHSSSFYXPNJD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: 2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2099442
• LogD (pH = 7.4): -0.6124292
• Log P: 0.71710986
• 摩尔折射率: 94.5168 cm^3
• 极化性: 31.728119 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.45
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 1