1-{2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 857252
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-17-12-23(19(26)20-17)13-18(25)21-9-6-16(7-10-21)22-8-5-14-3-1-2-4-15(14)11-22/h1-4,16H,5-13H2,(H,20,24,26)
• InChIKey: GEEMEKLNUNENQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.700275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4847298
• LogD (pH = 7.4): -1.8653486
• Log P: -0.68044525
• 摩尔折射率: 97.0163 cm^3
• 极化性: 37.180763 Å^3
• 极化表面积: 72.96 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: 0.28
• LOG S: -2.02
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3