N-(oxolan-2-ylmethyl)-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 413662
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CC)CC2)cc1)NCC1OCCC1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C17H24N2O4S/c1-2-17(20)19-8-7-13-10-16(6-5-14(13)12-19)24(21,22)18-11-15-4-3-9-23-15/h5-6,10,15,18H,2-4,7-9,11-12H2,1H3
• InChIKey: WFBNZZZGACCOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-propionyl-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.121232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1302478
• LogD (pH = 7.4): 1.1295269
• Log P: 1.1302571
• 摩尔折射率: 92.1177 cm^3
• 极化性: 36.332382 Å^3
• 极化表面积: 75.71 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: 0.91
• LOG S: -2.55
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4