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

• ChemBase编号: 850783
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H28N4O/c27-22(21-11-20(23-24-21)18-7-2-1-3-8-18)26-14-17-9-10-19(15-26)25(13-17)12-16-5-4-6-16/h1-3,7-8,11,16-17,19H,4-6,9-10,12-15H2,(H,23,24)/t17-,19-/m1/s1
• InChIKey: RBXFPYAZXNSTBS-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.580789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09951134
• LogD (pH = 7.4): 1.4120862
• Log P: 2.6387084
• 摩尔折射率: 107.6734 cm^3
• 极化性: 42.382954 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: 2.41
• LOG S: -3.92
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4