(1S,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 590759
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(20-4-2-1-3-19(20)21-23-9-10-24-21)26-14-16-5-6-18(26)15-25(13-16)17-7-11-28-12-8-17/h1-4,9-10,16-18H,5-8,11-15H2,(H,23,24)/t16-,18+/m0/s1
• InChIKey: JTGMCQSKCDRFET-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.354582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2992532
• LogD (pH = 7.4): -0.31275338
• Log P: 1.5559303
• 摩尔折射率: 119.3332 cm^3
• 极化性: 42.37439 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.78
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3