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

• ChemBase编号: 836518
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)C(CC)C)CCc2cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2)C
• InChI: InChI=1S/C23H28N2O3S/c1-3-17(2)23(26)24-14-12-18-10-11-21(15-20(18)16-24)29(27,28)25-13-6-8-19-7-4-5-9-22(19)25/h4-5,7,9-11,15,17H,3,6,8,12-14,16H2,1-2H3
• InChIKey: FRKUZVLXLOLJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-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-methylbutan-1-one
• 别名: 1-{[2-(2-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.065315
• LogD (pH = 7.4): 4.065315
• Log P: 4.065315
• 摩尔折射率: 115.6234 cm^3
• 极化性: 45.183304 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.21
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3