(1S,5R)-3-(8-chloro-2-methylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 415932
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(Cl)ccc3)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C21H24ClN3O2/c1-3-9-25-15-8-7-14(20(25)26)11-24(12-15)21(27)17-10-13(2)23-19-16(17)5-4-6-18(19)22/h4-6,10,14-15H,3,7-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZIRQTUUDPLIMLF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(8-chloro-2-methylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(8-chloro-2-methylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(8-chloro-2-methyl-4-quinolinyl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8011973
• LogD (pH = 7.4): 2.8013065
• Log P: 2.801308
• 摩尔折射率: 105.0647 cm^3
• 极化性: 41.596638 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.74
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3