N-{2-[2-(pyridin-2-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 324809
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: N1(C(=O)CSc2ncccc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CSc1ccccn1
• InChI: InChI=1S/C21H23N3O3S/c25-20(14-28-19-5-1-2-9-22-19)24-10-8-15-6-7-17(12-16(15)13-24)23-21(26)18-4-3-11-27-18/h1-2,5-7,9,12,18H,3-4,8,10-11,13-14H2,(H,23,26)
• InChIKey: NTDPWQOSVVYYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyridin-2-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[2-(pyridin-2-ylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[2-(2-pyridinylthio)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.228164
• LogD (pH = 7.4): 2.2309735
• Log P: 2.2310112
• 摩尔折射率: 111.3462 cm^3
• 极化性: 42.142242 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.64
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5