3-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 683838
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C16H22N4O4/c1-9-4-5-12(24-9)10-6-19(7-11(10)17)13(21)8-20-14(22)16(2,3)18-15(20)23/h4-5,10-11H,6-8,17H2,1-3H3,(H,18,23)/t10-,11-/m0/s1
• InChIKey: YELDIPAKVNYUCZ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-{2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.125163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.802825
• LogD (pH = 7.4): -2.3329272
• Log P: -0.9772962
• 摩尔折射率: 85.2118 cm^3
• 极化性: 33.00908 Å^3
• 极化表面积: 108.88 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.98
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 3