4-[3-(7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 380716
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)Cc2c(CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)CN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H24FNO2/c1-21(2,25)10-8-15-4-3-5-17(12-15)20(24)23-11-9-16-6-7-19(22)13-18(16)14-23/h3-7,12-13,25H,8-11,14H2,1-2H3
• InChIKey: VAMJQXVHZOMGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{3-[(7-fluoro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8413334
• LogD (pH = 7.4): 3.8413336
• Log P: 3.8413336
• 摩尔折射率: 98.2973 cm^3
• 极化性: 36.943687 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.02
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4