3-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 597802
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: S1(=O)(=O)C=CC(C1)NCCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H20N2O3S/c19-16(5-8-17-15-7-10-22(20,21)12-15)18-9-6-13-3-1-2-4-14(13)11-18/h1-4,7,10,15,17H,5-6,8-9,11-12H2
• InChIKey: PTJHDMHGOHLNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-2,3-dihydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.864568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7518814
• LogD (pH = 7.4): -0.22301967
• Log P: 0.023137094
• 摩尔折射率: 85.4763 cm^3
• 极化性: 33.956154 Å^3
• 极化表面积: 66.48 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: 1
• Log P: -0.14
• LOG S: -2.72
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4