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

• ChemBase编号: 656734
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1C)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H30N4O/c1-16-21(19-8-3-2-4-9-19)24-25-22(16)23(28)27-14-18-10-11-20(15-27)26(13-18)12-17-6-5-7-17/h2-4,8-9,17-18,20H,5-7,10-15H2,1H3,(H,24,25)/t18-,20-/m1/s1
• InChIKey: HZKJLUCKDGLMDB-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.72332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39760235
• LogD (pH = 7.4): 1.8903673
• Log P: 3.5459003
• 摩尔折射率: 112.7146 cm^3
• 极化性: 44.1497 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.87
• LOG S: -4.41
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4