2-propanoyl-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 741401
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CC)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H23N3O3S/c1-2-19(23)22-12-9-15-6-7-18(13-16(15)14-22)26(24,25)21-11-8-17-5-3-4-10-20-17/h3-7,10,13,21H,2,8-9,11-12,14H2,1H3
• InChIKey: IRRGQMKNHKTPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propanoyl-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-propanoyl-N-[2-(pyridin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-propionyl-N-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.11419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4930315
• LogD (pH = 7.4): 1.5356276
• Log P: 1.5369534
• 摩尔折射率: 100.4959 cm^3
• 极化性: 39.50917 Å^3
• 极化表面积: 79.37 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: 1.6
• LOG S: -1.99
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5