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

• ChemBase编号: 713172
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O2/c1-25-22(18-5-3-2-4-6-18)13-21(24-25)23(28)27-15-17-7-8-20(27)16-26(14-17)19-9-11-29-12-10-19/h2-6,13,17,19-20H,7-12,14-16H2,1H3/t17-,20+/m0/s1
• InChIKey: CEDYKNZSTWJCOY-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methyl-5-phenylpyrazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1448177
• LogD (pH = 7.4): 0.47091928
• Log P: 2.030567
• 摩尔折射率: 124.8219 cm^3
• 极化性: 44.816387 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.34
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3