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

• ChemBase编号: 365050
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H28N4O/c1-14-15(2)24-21-9-18(6-8-20(21)23-14)22(27)26-12-17-5-7-19(13-26)25(11-17)10-16-3-4-16/h6,8-9,16-17,19H,3-5,7,10-13H2,1-2H3/t17-,19-/m1/s1
• InChIKey: SYOVMKUIIWTJFJ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3-dimethylquinoxaline
• IUPAC传统名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3-dimethylquinoxaline
• 别名: 6-{[(1R*,5R*)-6-(cyclopropylmethyl)-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): -1.1428766
• LogD (pH = 7.4): 0.4510599
• Log P: 2.057594
• 摩尔折射率: 105.3187 cm^3
• 极化性: 42.024914 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: 2.09
• LOG S: -3.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3