6-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3-dimethylquinoxaline

• ChemBase编号: 457147
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H30N4O/c1-15-16(2)25-22-10-19(7-9-21(22)24-15)23(28)27-13-18-6-8-20(14-27)26(12-18)11-17-4-3-5-17/h7,9-10,17-18,20H,3-6,8,11-14H2,1-2H3/t18-,20-/m1/s1
• InChIKey: IQCSHUKYYPIJJM-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3-dimethylquinoxaline
• IUPAC传统名: 6-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3-dimethylquinoxaline
• 别名: 6-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2,3-dimethylquinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7932404
• LogD (pH = 7.4): 0.6866146
• Log P: 2.5021627
• 摩尔折射率: 109.9197 cm^3
• 极化性: 43.869614 Å^3
• 极化表面积: 49.33 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: 2.65
• LOG S: -4.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3