3-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 451404
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H21N3O4/c1-9-6-16(8-14(9,21)10-3-2-4-10)12(19)7-17-11(18)5-15-13(17)20/h9-10,21H,2-8H2,1H3,(H,15,20)/t9-,14+/m1/s1
• InChIKey: IJDCNSZJHNYPSZ-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.124303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2218136
• LogD (pH = 7.4): -1.2218217
• Log P: -1.2218136
• 摩尔折射率: 73.3509 cm^3
• 极化性: 28.700478 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.8
• LOG S: -1.98
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3