2-(2-methyloxane-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 830235
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)C3(OCCCC3)C)CC2)cc1
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C21H25N3O4S/c1-21(9-2-3-12-28-21)20(25)24-11-8-16-13-19(7-6-17(16)15-24)29(26,27)23-18-5-4-10-22-14-18/h4-7,10,13-14,23H,2-3,8-9,11-12,15H2,1H3
• InChIKey: KFWTYRZISRHJMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyloxane-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2-methyloxane-2-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1686697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7616119
• LogD (pH = 7.4): 1.4173039
• Log P: 1.772385
• 摩尔折射率: 109.9108 cm^3
• 极化性: 43.168514 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: 2.27
• LOG S: -4.17
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3