(1S,5R)-3-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 448350
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C1(=O)N([C@H]2CN(c3nc4c(c(c3)C)ccc(c4)F)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H24FN3O2/c1-13-9-19(22-18-10-15(21)4-6-17(13)18)23-11-14-3-5-16(12-23)24(20(14)25)7-8-26-2/h4,6,9-10,14,16H,3,5,7-8,11-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: IPMNDGLEVPLJCL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(7-fluoro-4-methyl-2-quinolinyl)-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): 2.569322
• LogD (pH = 7.4): 3.181834
• Log P: 3.2002194
• 摩尔折射率: 98.5672 cm^3
• 极化性: 38.348816 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.91
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4