N-{2-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 344703
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1
• InChI: InChI=1S/C21H23N3O3S/c1-28-20-17(4-2-9-22-20)21(26)24-10-8-14-6-7-16(12-15(14)13-24)23-19(25)18-5-3-11-27-18/h2,4,6-7,9,12,18H,3,5,8,10-11,13H2,1H3,(H,23,25)
• InChIKey: MBJUCVIXTCZBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-(2-{[2-(methylthio)-3-pyridinyl]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.72167
• LogD (pH = 7.4): 2.7219396
• Log P: 2.7219446
• 摩尔折射率: 112.3702 cm^3
• 极化性: 41.931496 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.27
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3