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

• ChemBase编号: 500147
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)C)CCc2cc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N2O3S/c1-15(23)21-12-10-16-8-9-19(13-18(16)14-21)26(24,25)22-11-4-6-17-5-2-3-7-20(17)22/h2-3,5,7-9,13H,4,6,10-12,14H2,1H3
• InChIKey: SJCNAFPCRYNHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
• IUPAC传统名: 1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• 别名: 1-[(2-acetyl-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): 2.377224
• LogD (pH = 7.4): 2.377224
• Log P: 2.377224
• 摩尔折射率: 101.821 cm^3
• 极化性: 39.662277 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1