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

• ChemBase编号: 568400
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H](O)C)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)[C@@H](O)C
• InChI: InChI=1S/C18H22N2O5S/c1-12-3-5-16(25-12)10-19-26(23,24)17-6-4-14-7-8-20(11-15(14)9-17)18(22)13(2)21/h3-6,9,13,19,21H,7-8,10-11H2,1-2H3/t13-/m0/s1
• InChIKey: REIBEHNTTAPPTF-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.094197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74691975
• LogD (pH = 7.4): 0.74615234
• Log P: 0.7469295
• 摩尔折射率: 97.5854 cm^3
• 极化性: 37.87641 Å^3
• 极化表面积: 99.85 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.13
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4