2-(2-amino-2-methylpropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 594351
• 分子式: C16H21N5O3S2
• 平均质量: 395.49964
• 单一同位素质量: 395.10858156
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)C(N)(C)C)CCc2cc1
• Canonical SMILES: Cc1nnc(s1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(N)(C)C
• InChI: InChI=1S/C16H21N5O3S2/c1-10-18-19-15(25-10)20-26(23,24)13-5-4-11-6-7-21(9-12(11)8-13)14(22)16(2,3)17/h4-5,8H,6-7,9,17H2,1-3H3,(H,19,20)
• InChIKey: PCLSZNYNVQESTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-2-methylpropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-amino-2-methylpropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2-methylalanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.5692205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5957323
• LogD (pH = 7.4): -0.5843703
• Log P: -0.5519011
• 摩尔折射率: 100.8258 cm^3
• 极化性: 38.855946 Å^3
• 极化表面积: 118.28 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.73
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 3