(1S,5R)-6-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 564107
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)c(n(nc1C)c1ccc(cc1)F)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O/c1-13-19(14(2)25(22-13)17-8-5-16(21)6-9-17)20(26)24-11-15-4-7-18(24)12-23(3)10-15/h5-6,8-9,15,18H,4,7,10-12H2,1-3H3/t15-,18+/m0/s1
• InChIKey: HLCUKQRMEXCTRC-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4027303
• LogD (pH = 7.4): 1.3714474
• Log P: 2.247896
• 摩尔折射率: 101.1206 cm^3
• 极化性: 38.223656 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.43
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2