(2R)-2-hydroxy-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one

• ChemBase编号: 667885
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)[C@H](O)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2)[C@H](O)C
• InChI: InChI=1S/C21H24N2O4S/c1-15(24)21(25)22-12-10-16-8-9-19(13-18(16)14-22)28(26,27)23-11-4-6-17-5-2-3-7-20(17)23/h2-3,5,7-9,13,15,24H,4,6,10-12,14H2,1H3/t15-/m1/s1
• InChIKey: MQLDLBKMTVICFK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC传统名: (2R)-1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
• 别名: (2R)-1-[7-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.473532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.12874
• LogD (pH = 7.4): 2.1287398
• Log P: 2.12874
• 摩尔折射率: 108.0171 cm^3
• 极化性: 42.13558 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.58
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2