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

• ChemBase编号: 840732
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)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)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C22H28N4O/c1-16(2)9-12-25-13-17-7-8-18(25)15-26(14-17)22(27)20-6-4-3-5-19(20)21-23-10-11-24-21/h3-6,9-11,17-18H,7-8,12-15H2,1-2H3,(H,23,24)/t17-,18-/m1/s1
• InChIKey: VXRIWFUFLWSSQO-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.8644412
• Log P: 2.9559903
• 摩尔折射率: 119.9759 cm^3
• 极化性: 42.1861 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
• Acid pKa: 12.354502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42008504

Provided by Chembridge

• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1