1-{4-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 756614
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)cc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C17H21N3O5/c1-2-17(25)7-8-19(9-13(17)21)15(23)11-3-5-12(6-4-11)20-10-14(22)18-16(20)24/h3-6,13,21,25H,2,7-10H2,1H3,(H,18,22,24)/t13-,17-/m1/s1
• InChIKey: DXJXWJULKJBYCQ-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3
• Log P: -1.26
• LOG S: -1.97

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.064472
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.83984673
• LogD (pH = 7.4): -0.84892595
• Log P: -0.83972955
• 摩尔折射率: 88.5758 cm^3
• 极化性: 33.87714 Å^3
• 极化表面积: 110.18 Å^2