2-(2-amino-2-methylpropanoyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 497125
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)C(N)(C)C)CC2)cc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c1-18(2,19)17(23)22-9-7-13-10-16(6-5-14(13)12-22)26(24,25)21-15-4-3-8-20-11-15/h3-6,8,10-11,21H,7,9,12,19H2,1-2H3
• InChIKey: SLFPNJZIQOGKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-2-methylpropanoyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2-amino-2-methylpropanoyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(2-methylalanyl)-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1540804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8278388
• LogD (pH = 7.4): -0.45490968
• Log P: -0.33422434
• 摩尔折射率: 99.4237 cm^3
• 极化性: 39.195534 Å^3
• 极化表面积: 105.39 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: 2
• Log P: 1.44
• LOG S: -3.16
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3