5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 628232
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: N1(C(=O)C2NC(=O)C(SC2)(C)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H24N2O4S/c1-18(2)17(22)19-13(10-25-18)16(21)20-6-5-11-7-14(23-3)15(24-4)8-12(11)9-20/h7-8,13H,5-6,9-10H2,1-4H3,(H,19,22)
• InChIKey: GVWWUCDOFYONLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethylthiomorpholin-3-one
• 别名: 5-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.747042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1566482
• LogD (pH = 7.4): 1.1564773
• Log P: 1.1566503
• 摩尔折射率: 97.5783 cm^3
• 极化性: 37.832092 Å^3
• 极化表面积: 67.87 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: 0.97
• LOG S: -2.69
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3