N-{2-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 847849
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1
• InChI: InChI=1S/C19H22N4O5/c24-16-10-23(19(27)21-16)11-17(25)22-6-5-12-3-4-14(8-13(12)9-22)20-18(26)15-2-1-7-28-15/h3-4,8,15H,1-2,5-7,9-11H2,(H,20,26)(H,21,24,27)
• InChIKey: HIOQTYRUJWBJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.61746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6624801
• LogD (pH = 7.4): -0.66504157
• Log P: -0.6624474
• 摩尔折射率: 100.1679 cm^3
• 极化性: 37.712685 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.46
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4