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

• ChemBase编号: 592330
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H19N3O4/c1-10-7-18(9-16(10,2)23)14(21)11-3-5-12(6-4-11)19-8-13(20)17-15(19)22/h3-6,10,23H,7-9H2,1-2H3,(H,17,20,22)/t10-,16+/m1/s1
• InChIKey: LMYITMUDTQSWIN-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.06449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2527106
• LogD (pH = 7.4): -0.26178944
• Log P: -0.25259346
• 摩尔折射率: 82.5057 cm^3
• 极化性: 31.38035 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.73
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2