(3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 423340
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1sccc1
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1cccs1)NC(C)(C)C
• InChI: InChI=1S/C19H24N2OS/c1-19(2,3)20-18(22)17-11-14-7-4-5-8-15(14)12-21(17)13-16-9-6-10-23-16/h4-10,17H,11-13H2,1-3H3,(H,20,22)/t17-/m0/s1
• InChIKey: IEGYWMRQCJQOGL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-(2-thienylmethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.361969
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0554307
• LogD (pH = 7.4): 3.5420327
• Log P: 3.7525182
• 摩尔折射率: 95.7672 cm^3
• 极化性: 37.14857 Å^3
• 极化表面积: 32.34 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: 3.05
• LOG S: -4.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4