2-[(2S)-2-aminopentanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 764731
• 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)CCC)CCc2cc1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)N
• InChI: InChI=1S/C17H23N5O3S2/c1-3-4-15(18)16(23)22-8-7-12-5-6-14(9-13(12)10-22)27(24,25)21-17-20-19-11(2)26-17/h5-6,9,15H,3-4,7-8,10,18H2,1-2H3,(H,20,21)/t15-/m0/s1
• InChIKey: WUEFKFTZJAABNL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-aminopentanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2S)-2-aminopentanoyl]-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-L-norvalyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.5670114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0470761
• LogD (pH = 7.4): -0.038208142
• Log P: -0.012833414
• 摩尔折射率: 105.2375 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.44
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 5