(4S,4aS,8aS)-1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 840004
• 分子式: C22H25ClFNO
• 平均质量: 373.8914032
• 单一同位素质量: 373.16087033
• SMILES: N1(Cc2c(F)cccc2Cl)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Fc1cccc(c1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cl
• InChI: InChI=1S/C22H25ClFNO/c23-19-10-6-11-20(24)17(19)15-25-14-13-22(26,16-7-2-1-3-8-16)18-9-4-5-12-21(18)25/h1-3,6-8,10-11,18,21,26H,4-5,9,12-15H2/t18-,21-,22+/m0/s1
• InChIKey: JYUOMKLASDVUOJ-YUXAGFNASA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-(2-chloro-6-fluorobenzyl)-4-phenyldecahydroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 13.790865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.496858
• LogD (pH = 7.4): 4.2669573
• Log P: 5.026954
• 摩尔折射率: 104.0064 cm^3
• 极化性: 40.537613 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.33
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3