(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 400153
• 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)cn(nc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H27FN4O/c1-15(2)26-13-18(9-23-26)21(27)25-12-17-5-8-20(25)14-24(11-17)10-16-3-6-19(22)7-4-16/h3-4,6-7,9,13,15,17,20H,5,8,10-12,14H2,1-2H3/t17-,20+/m0/s1
• InChIKey: VTZKWYMCFUSQCJ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-isopropylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(1-isopropyl-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): 0.4787425
• LogD (pH = 7.4): 2.2098072
• Log P: 2.7568622
• 摩尔折射率: 115.7011 cm^3
• 极化性: 39.473106 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4