(3S)-N-tert-butyl-2-(5-hydroxypyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 477503
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)c1cnc(cn1)O)NC(C)(C)C
• InChI: InChI=1S/C19H22N4O3/c1-19(2,3)22-17(25)15-8-12-6-4-5-7-13(12)11-23(15)18(26)14-9-21-16(24)10-20-14/h4-7,9-10,15H,8,11H2,1-3H3,(H,21,24)(H,22,25)/t15-/m0/s1
• InChIKey: SSTFDPPUBHOUTR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-(5-hydroxypyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-(5-hydroxypyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-[(5-hydroxy-2-pyrazinyl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.681567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.437602
• LogD (pH = 7.4): 1.4353986
• Log P: 1.4376303
• 摩尔折射率: 96.815 cm^3
• 极化性: 36.81326 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.26
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3