1-{2-oxo-2-[(3S,4R)-3-propyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 752431
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C[C@H](Nc2ncccn2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncccn1)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C16H22N6O3/c1-2-4-11-7-21(8-12(11)19-15-17-5-3-6-18-15)14(24)10-22-9-13(23)20-16(22)25/h3,5-6,11-12H,2,4,7-10H2,1H3,(H,17,18,19)(H,20,23,25)/t11-,12-/m0/s1
• InChIKey: YCUIMKQTDUBXHP-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(3S,4R)-3-propyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-oxo-2-[(3S,4R)-3-propyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 1-{2-oxo-2-[(3S*,4R*)-3-propyl-4-(2-pyrimidinylamino)-1-pyrrolidinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.61774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7648762
• LogD (pH = 7.4): -0.7643463
• Log P: -0.76171416
• 摩尔折射率: 90.7211 cm^3
• 极化性: 34.054417 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.16
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6