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

• ChemBase编号: 342858
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H28N4O/c1-17(2)10-13-24-14-18-4-7-21(24)16-25(15-18)22(27)19-5-8-20(9-6-19)26-12-3-11-23-26/h3,5-6,8-12,18,21H,4,7,13-16H2,1-2H3/t18-,21-/m1/s1
• InChIKey: DYVYZSBBARGMJS-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3591958
• LogD (pH = 7.4): 2.1260524
• Log P: 3.1355085
• 摩尔折射率: 110.2812 cm^3
• 极化性: 42.17922 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.87
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4