(1S,6R)-9-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 612243
• 分子式: C13H19ClN4O
• 平均质量: 282.76916
• 单一同位素质量: 282.12473893
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C13H19ClN4O/c1-8-11(14)12(16-17(8)2)13(19)18-9-3-4-10(18)7-15-6-5-9/h9-10,15H,3-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: MFULVIKOTIOFIV-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9891328
• LogD (pH = 7.4): -0.3916211
• Log P: 0.9379176
• 摩尔折射率: 85.9179 cm^3
• 极化性: 28.423298 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.37
• LOG S: -1.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1