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

• ChemBase编号: 360242
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H28N4O2/c27-22(18-2-5-19(6-3-18)24-10-9-23-16-24)26-14-17-1-4-21(26)15-25(13-17)20-7-11-28-12-8-20/h2-3,5-6,9-10,16-17,20-21H,1,4,7-8,11-15H2/t17-,21+/m0/s1
• InChIKey: PWQMJTHECUKGPF-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4136686
• LogD (pH = 7.4): -0.6049253
• Log P: 1.4127946
• 摩尔折射率: 119.2252 cm^3
• 极化性: 42.376255 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.76
• LOG S: -4.33
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3