5,5-dimethyl-1-{2-oxo-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 621745
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCc2c(C1)cccc2)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C21H28N4O3/c1-21(2)19(27)22-20(28)25(21)14-18(26)24-10-5-8-17(13-24)23-11-9-15-6-3-4-7-16(15)12-23/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,22,27,28)
• InChIKey: XDVUXLFVXRLVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-{2-oxo-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.151481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6190747
• LogD (pH = 7.4): 0.14853813
• Log P: 1.0250324
• 摩尔折射率: 106.0027 cm^3
• 极化性: 40.853386 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: 1.8
• LOG S: -3.54
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3