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

• ChemBase编号: 529175
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(n(nc1C)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2)C
• InChI: InChI=1S/C19H21FN4O2/c1-11-18(12(2)24(22-11)14-5-3-13(20)4-6-14)19(26)23-15-7-8-16(23)10-21-17(25)9-15/h3-6,15-16H,7-10H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: SRPASKKHNTVNNB-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.967672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.316032
• LogD (pH = 7.4): 1.3162237
• Log P: 1.3162264
• 摩尔折射率: 95.6644 cm^3
• 极化性: 36.107197 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2