(1S,6R)-9-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 388676
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H18ClN5O2/c1-9-6-18-15-13(17)14(19-21(15)7-9)16(24)22-10-3-4-11(22)8-20(2)12(23)5-10/h6-7,10-11H,3-5,8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: CCGVCHVJYNRQPS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1634935
• LogD (pH = 7.4): 1.1634936
• Log P: 1.1634936
• 摩尔折射率: 99.4314 cm^3
• 极化性: 33.522297 Å^3
• 极化表面积: 70.81 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: 0
• Log P: -0.54
• LOG S: -2.58
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1