3,3-dimethyl-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one

• ChemBase编号: 641859
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)CC(C)(C)C)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)CC(C)(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-19(2,3)13-18(22)20-7-6-15-12-17(5-4-16(15)14-20)26(23,24)21-8-10-25-11-9-21/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: HGBMZHQKSIXDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one
• IUPAC传统名: 3,3-dimethyl-1-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• 别名: 2-(3,3-dimethylbutanoyl)-6-(morpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7484784
• LogD (pH = 7.4): 1.7484787
• Log P: 1.7484787
• 摩尔折射率: 101.4589 cm^3
• 极化性: 40.001606 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.22
• LOG S: -3.87
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3