5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinoxaline

• ChemBase编号: 670291
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)c2c3nccnc3ccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H23N3O/c1-18(2)9-13-10-19(3,11-18)12-22(13)17(23)14-5-4-6-15-16(14)21-8-7-20-15/h4-8,13H,9-12H2,1-3H3/t13-,19-/m1/s1
• InChIKey: JZMJZUXLYBFPMZ-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinoxaline
• IUPAC传统名: 5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinoxaline
• 别名: 5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.808276
• LogD (pH = 7.4): 2.8082795
• Log P: 2.8082798
• 摩尔折射率: 88.8972 cm^3
• 极化性: 35.866337 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.89
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1