N-(oxolan-3-yl)-2-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 833737
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3ncccc3)CC2)cc1)NC1CCOC1
• Canonical SMILES: O=C(c1ccccn1)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C19H21N3O4S/c23-19(18-3-1-2-8-20-18)22-9-6-14-11-17(5-4-15(14)12-22)27(24,25)21-16-7-10-26-13-16/h1-5,8,11,16,21H,6-7,9-10,12-13H2
• InChIKey: VPCKXFBQDCRKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-yl)-2-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(oxolan-3-yl)-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(pyridin-2-ylcarbonyl)-N-(tetrahydrofuran-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.11153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93468624
• LogD (pH = 7.4): 0.93396395
• Log P: 0.934711
• 摩尔折射率: 100.9878 cm^3
• 极化性: 39.30036 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.31
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3