(1S,2S,9R)-11-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 597361
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N12[C@H]([C@@H]3CN(C[C@H](C2)C3)Cc2nc3c(c(c2)O)cc(cc3)F)CCCC1=O
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C21H24FN3O2/c22-15-4-5-18-17(7-15)20(26)8-16(23-18)12-24-9-13-6-14(11-24)19-2-1-3-21(27)25(19)10-13/h4-5,7-8,13-14,19H,1-3,6,9-12H2,(H,23,26)/t13?,14?,19-/m0/s1
• InChIKey: BZUQXOQVCAEMGO-MHVYXZCWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9R)-11-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9R)-11-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,2S,9S)-11-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

理论计算性质

JChem

• Acid pKa: 9.98736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11217052
• LogD (pH = 7.4): 1.5431108
• Log P: 1.9685304
• 摩尔折射率: 99.8453 cm^3
• 极化性: 39.839996 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2