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

• ChemBase编号: 710139
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)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)nc2c1ccc(c2)F
• InChI: InChI=1S/C21H24FN3O2/c1-3-8-25-16-6-4-14(20(25)26)11-24(12-16)21(27)18-9-13(2)23-19-10-15(22)5-7-17(18)19/h5,7,9-10,14,16H,3-4,6,8,11-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: HILRLSOFHWXFTE-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 100.4763 cm^3
• 极化性: 39.36411 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3388247
• LogD (pH = 7.4): 2.3399508
• Log P: 2.339965

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.56