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

• ChemBase编号: 653686
• 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)CCOC)CCc2cc1
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O4S/c1-28-14-11-22(25)23-13-10-17-8-9-20(15-19(17)16-23)29(26,27)24-12-4-6-18-5-2-3-7-21(18)24/h2-3,5,7-9,15H,4,6,10-14,16H2,1H3
• InChIKey: OHYDCWQFKSTVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC传统名: 1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one
• 别名: 1-{[2-(3-methoxypropanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4401152
• LogD (pH = 7.4): 2.4401152
• Log P: 2.4401152
• 摩尔折射率: 112.9738 cm^3
• 极化性: 44.04491 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.02
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4