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

• ChemBase编号: 844770
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C23H30N4O2/c1-16-2-5-18(6-3-16)21-12-22(25-24-21)23(28)27-14-17-4-7-20(27)15-26(13-17)19-8-10-29-11-9-19/h2-3,5-6,12,17,19-20H,4,7-11,13-15H2,1H3,(H,24,25)/t17-,20+/m0/s1
• InChIKey: KZUVFSSQJSPMJE-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.561803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.799122
• LogD (pH = 7.4): 0.772282
• Log P: 1.9600306
• 摩尔折射率: 114.6471 cm^3
• 极化性: 44.822876 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 3.26
• LOG S: -4.86
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3