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

• ChemBase编号: 712851
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H26FN3O2/c1-22(2,3)25-20(27)19-12-16-8-4-5-9-17(16)14-26(19)21(28)24-13-15-7-6-10-18(23)11-15/h4-11,19H,12-14H2,1-3H3,(H,24,28)(H,25,27)/t19-/m0/s1
• InChIKey: ROLQHTXWYRUPDE-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.284221
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0993638
• LogD (pH = 7.4): 3.0993636
• Log P: 3.0993638
• 摩尔折射率: 106.9383 cm^3
• 极化性: 40.812935 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.96
• LOG S: -4.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4