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

• ChemBase编号: 558732
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-24(22-13-25-26-23(22)20-9-5-2-6-10-20)28-16-19-11-12-21(17-28)27(15-19)14-18-7-3-1-4-8-18/h1-10,13,19,21H,11-12,14-17H2,(H,25,26)/t19-,21-/m1/s1
• InChIKey: HNCAUGAMUJNJQM-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.80466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8761485
• LogD (pH = 7.4): 2.6275275
• Log P: 3.7501767
• 摩尔折射率: 115.8655 cm^3
• 极化性: 45.360157 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: 2.75
• LOG S: -4.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4