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

• ChemBase编号: 722553
• 分子式: C20H24ClFN4O
• 平均质量: 390.8821632
• 单一同位素质量: 390.16226731
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)n(nc(c1Cl)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C20H24ClFN4O/c1-13-18(21)19(24(2)23-13)20(27)26-11-15-5-8-17(26)12-25(10-15)9-14-3-6-16(22)7-4-14/h3-4,6-7,15,17H,5,8-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JVPUOLMTVHRBHK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-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): 0.4070618
• LogD (pH = 7.4): 2.1265755
• Log P: 2.638895
• 摩尔折射率: 115.8075 cm^3
• 极化性: 39.510452 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3