2-[(2R)-2-amino-3-methylbutanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 405833
• 分子式: C17H23N5O3S2
• 平均质量: 409.52622
• 单一同位素质量: 409.12423162
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)[C@H](N)C(C)C)CCc2cc1
• Canonical SMILES: CC([C@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)N)C
• InChI: InChI=1S/C17H23N5O3S2/c1-10(2)15(18)16(23)22-7-6-12-4-5-14(8-13(12)9-22)27(24,25)21-17-20-19-11(3)26-17/h4-5,8,10,15H,6-7,9,18H2,1-3H3,(H,20,21)/t15-/m1/s1
• InChIKey: XHFSUHXFJDDEMY-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-2-amino-3-methylbutanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2R)-2-amino-3-methylbutanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-D-valyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.5679398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1326437
• LogD (pH = 7.4): -0.122653686
• Log P: -0.09429759
• 摩尔折射率: 105.1081 cm^3
• 极化性: 40.685024 Å^3
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.29
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 4