(3S)-N3-tert-butyl-N2-(3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxamide

• ChemBase编号: 790336
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)Nc2cc(F)ccc2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-21(2,3)24-19(26)18-11-14-7-4-5-8-15(14)13-25(18)20(27)23-17-10-6-9-16(22)12-17/h4-10,12,18H,11,13H2,1-3H3,(H,23,27)(H,24,26)/t18-/m0/s1
• InChIKey: VZKPXXUEHAUFBV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N3-tert-butyl-N2-(3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxamide
• IUPAC传统名: (3S)-N3-tert-butyl-N2-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
• 别名: (3S)-N~3~-(tert-butyl)-N~2~-(3-fluorophenyl)-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.765998
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.392459
• LogD (pH = 7.4): 3.3924572
• Log P: 3.3924592
• 摩尔折射率: 103.8841 cm^3
• 极化性: 38.965927 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3