1-[(1S,5R)-6-(2,8-dimethylquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 620135
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2c(nc3c(c2)cccc3C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C21H25N3O2/c1-13-5-4-6-17-9-19(14(2)22-20(13)17)21(26)24-11-16-7-8-18(24)12-23(10-16)15(3)25/h4-6,9,16,18H,7-8,10-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: UQLXIBNAWFJVPW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2,8-dimethylquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2,8-dimethylquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 3-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7060664
• LogD (pH = 7.4): 1.7176349
• Log P: 1.7177845
• 摩尔折射率: 100.6265 cm^3
• 极化性: 39.631577 Å^3
• 极化表面积: 53.51 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: 2.01
• LOG S: -3.48
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1