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

• ChemBase编号: 856745
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)C(O)CC)CCc2cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2)O
• InChI: InChI=1S/C22H26N2O4S/c1-2-21(25)22(26)23-13-11-16-9-10-19(14-18(16)15-23)29(27,28)24-12-5-7-17-6-3-4-8-20(17)24/h3-4,6,8-10,14,21,25H,2,5,7,11-13,15H2,1H3
• InChIKey: KJNGCSXYZJWNPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6512625
• LogD (pH = 7.4): 2.6512618
• Log P: 2.6512625
• 摩尔折射率: 112.5411 cm^3
• 极化性: 43.973347 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.13
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3