1-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 635678
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C15H18N4O3/c16-12-7-18(6-11(12)10-4-2-1-3-5-10)14(21)9-19-8-13(20)17-15(19)22/h1-5,11-12H,6-9,16H2,(H,17,20,22)/t11-,12+/m1/s1
• InChIKey: ABCMBZZFUXSSMR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.708655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2453103
• LogD (pH = 7.4): -2.925865
• Log P: -1.7282081
• 摩尔折射率: 78.6708 cm^3
• 极化性: 30.640757 Å^3
• 极化表面积: 95.74 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: -0.49
• LOG S: -2.3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3