1-[(1S,5R)-6-(8-chloro-2-methylquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 459442
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(Cl)ccc3)[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)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C20H22ClN3O2/c1-12-8-17(16-4-3-5-18(21)19(16)22-12)20(26)24-10-14-6-7-15(24)11-23(9-14)13(2)25/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: RYAQVCFQNGGGHS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(8-chloro-2-methylquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(8-chloro-2-methylquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 4-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-8-chloro-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8082988
• LogD (pH = 7.4): 1.8084065
• Log P: 1.8084078
• 摩尔折射率: 100.3901 cm^3
• 极化性: 39.756557 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: 1.34
• LOG S: -3.06
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1