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

• ChemBase编号: 559808
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CN1CC(=O)N(C1=O)CC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H21N3O4/c1-9-5-16(8-14(9,21)10-3-4-10)11(18)7-17-12(19)6-15(2)13(17)20/h9-10,21H,3-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: NYSFPRJGUFZHQO-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.883153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4427061
• LogD (pH = 7.4): -1.4427062
• Log P: -1.4427061
• 摩尔折射率: 73.6466 cm^3
• 极化性: 28.700478 Å^3
• 极化表面积: 81.16 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: -1.61
• LOG S: -1.29
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3