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

• ChemBase编号: 657541
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c(nn(c1C)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27FN4O/c1-14-20(15(2)24(3)23-14)21(27)26-12-17-6-9-19(26)13-25(11-17)10-16-4-7-18(22)8-5-16/h4-5,7-8,17,19H,6,9-13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: LBPPHQQPBOQMFP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(trimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(trimethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-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): 0.022702971
• LogD (pH = 7.4): 1.7571063
• Log P: 2.3144107
• 摩尔折射率: 116.2749 cm^3
• 极化性: 39.317757 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: 1.97
• LOG S: -3.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3