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

• ChemBase编号: 435003
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)[C@@H](N)CC)CCc2cc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)N
• InChI: InChI=1S/C17H22N4O4S/c1-3-15(18)17(22)21-7-6-12-4-5-14(9-13(12)10-21)26(23,24)20-16-8-11(2)25-19-16/h4-5,8-9,15H,3,6-7,10,18H2,1-2H3,(H,19,20)/t15-/m0/s1
• InChIKey: VHXPSJBRCGJXOP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-aminobutanoyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2S)-2-aminobutanoyl]-N-(5-methyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(2S)-2-aminobutanoyl]-N-(5-methylisoxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 5.824852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36109558
• LogD (pH = 7.4): 0.10948264
• Log P: 0.0962369
• 摩尔折射率: 98.2965 cm^3
• 极化性: 37.893135 Å^3
• 极化表面积: 118.53 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: 1.5
• LOG S: -3.24
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 4