(5S)-5-(2-methylpropyl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 213995
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: N1(C(=O)N[C@H](C1=O)CC(C)C)Cc1cnccc1
• Canonical SMILES: CC(C[C@@H]1NC(=O)N(C1=O)Cc1cccnc1)C
• InChI: InChI=1S/C13H17N3O2/c1-9(2)6-11-12(17)16(13(18)15-11)8-10-4-3-5-14-7-10/h3-5,7,9,11H,6,8H2,1-2H3,(H,15,18)/t11-/m0/s1
• InChIKey: AWVMCMOVHULTHY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-(2-methylpropyl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-(2-methylpropyl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

登记号

• PubChem SID: 164269905
• PubChem CID: 7070190

理论计算性质

• Acid pKa: 11.664392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0313978
• LogD (pH = 7.4): 1.102106
• Log P: 1.1031307
• 摩尔折射率: 66.566 cm^3
• 极化性: 25.863358 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds