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

• ChemBase编号: 375006
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H26N4O/c26-21(17-5-7-19-20(10-17)23-9-8-22-19)25-13-16-4-6-18(14-25)24(12-16)11-15-2-1-3-15/h5,7-10,15-16,18H,1-4,6,11-14H2/t16-,18-/m1/s1
• InChIKey: LPGAMJORWVBXEU-SJLPKXTDSA-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]quinoxaline
• IUPAC传统名: 6-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoxaline
• 别名: 6-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0552382
• LogD (pH = 7.4): 0.4256562
• Log P: 2.2394226
• 摩尔折射率: 100.7367 cm^3
• 极化性: 40.340366 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: 1.73
• LOG S: -3.23
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3