(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(3-phenyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 455887
• 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)CC=C(C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-16(2)10-11-25-13-17-8-9-19(25)15-26(14-17)22(27)20-12-23-24-21(20)18-6-4-3-5-7-18/h3-7,10,12,17,19H,8-9,11,13-15H2,1-2H3,(H,23,24)/t17-,19-/m1/s1
• InChIKey: NVWPUGARBAANNA-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.804303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5757293
• LogD (pH = 7.4): 2.3379948
• Log P: 3.3869498
• 摩尔折射率: 110.3711 cm^3
• 极化性: 42.882652 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: 3.1
• LOG S: -4.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4