(1S,5R)-3-(8-fluoroquinoline-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 743412
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H22FN3O3/c1-27-10-9-24-15-7-5-14(19(24)25)11-23(12-15)20(26)17-8-6-13-3-2-4-16(21)18(13)22-17/h2-4,6,8,14-15H,5,7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: JYIKDMWSFHKPSM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(8-fluoroquinoline-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(8-fluoroquinoline-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(8-fluoroquinolin-2-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6681392
• LogD (pH = 7.4): 1.6681393
• Log P: 1.6681395
• 摩尔折射率: 97.2837 cm^3
• 极化性: 38.323917 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.37
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4