(3S)-N-tert-butyl-2-[(4-hydroxy-3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 668511
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1cc(c(cc1)O)C
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1ccc(c(c1)C)O)NC(C)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-15-11-16(9-10-20(15)25)13-24-14-18-8-6-5-7-17(18)12-19(24)21(26)23-22(2,3)4/h5-11,19,25H,12-14H2,1-4H3,(H,23,26)/t19-/m0/s1
• InChIKey: XPSAMZIXOSZKOH-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-[(4-hydroxy-3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-[(4-hydroxy-3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-(4-hydroxy-3-methylbenzyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.850358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.503733
• LogD (pH = 7.4): 3.891264
• Log P: 4.049493
• 摩尔折射率: 105.8994 cm^3
• 极化性: 40.878445 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4