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

• ChemBase编号: 551474
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CN(C)C)CC2)cc1)NC1CCOC1
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1)C
• InChI: InChI=1S/C17H25N3O4S/c1-19(2)11-17(21)20-7-5-13-9-16(4-3-14(13)10-20)25(22,23)18-15-6-8-24-12-15/h3-4,9,15,18H,5-8,10-12H2,1-2H3
• InChIKey: RLCKKBNVDXJLHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.112593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.186013
• LogD (pH = 7.4): -0.55002844
• Log P: -0.1961429
• 摩尔折射率: 96.2752 cm^3
• 极化性: 37.861813 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.34
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4