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

• ChemBase编号: 701561
• 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)C(CC)(C)C)CC2)cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-4-19(2,3)18(22)20-8-7-15-13-17(6-5-16(15)14-20)26(23,24)21-9-11-25-12-10-21/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: CBGKJZSWQFLWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one
• IUPAC传统名: 2,2-dimethyl-1-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• 别名: 2-(2,2-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): 2.2604125
• LogD (pH = 7.4): 2.260413
• Log P: 2.260413
• 摩尔折射率: 101.5107 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