2-(dimethylamino)-1-[8-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one

• ChemBase编号: 589669
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1c2CN(C(=O)CN(C)C)CCc2ccc1)N1CCOCC1
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)13-17(21)19-7-6-14-4-3-5-16(15(14)12-19)25(22,23)20-8-10-24-11-9-20/h3-5H,6-13H2,1-2H3
• InChIKey: VIMXUMFGROWCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[8-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[8-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• 别名: N,N-dimethyl-2-[8-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0821006
• LogD (pH = 7.4): -0.44538018
• Log P: -0.09219363
• 摩尔折射率: 96.6363 cm^3
• 极化性: 37.862026 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3