2-[2-(methylsulfanyl)acetyl]-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 405625
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CSC)CC2)cc1)NCC1OCCC1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C17H24N2O4S2/c1-24-12-17(20)19-7-6-13-9-16(5-4-14(13)11-19)25(21,22)18-10-15-3-2-8-23-15/h4-5,9,15,18H,2-3,6-8,10-12H2,1H3
• InChIKey: GDEDKCPOEIIXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methylsulfanyl)acetyl]-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-[2-(methylsulfanyl)acetyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(methylthio)acetyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.121231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0432867
• LogD (pH = 7.4): 1.0425656
• Log P: 1.043296
• 摩尔折射率: 99.971 cm^3
• 极化性: 39.400352 Å^3
• 极化表面积: 75.71 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: 1.07
• LOG S: -2.92
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5