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

• ChemBase编号: 494858
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2ncccc2O)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)c1ncccc1O)NC(C)(C)C
• InChI: InChI=1S/C20H23N3O3/c1-20(2,3)22-18(25)15-11-13-7-4-5-8-14(13)12-23(15)19(26)17-16(24)9-6-10-21-17/h4-10,15,24H,11-12H2,1-3H3,(H,22,25)/t15-/m0/s1
• InChIKey: YABOPTGUHYXGKZ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5077014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7066503
• LogD (pH = 7.4): 2.467815
• Log P: 2.7108452
• 摩尔折射率: 98.6584 cm^3
• 极化性: 37.684155 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3