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

• ChemBase编号: 207937
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: N1(C(=O)N[C@H](C1=O)Cc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N[C@H](C(=O)N1Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C16H15N3O2/c20-15-14(9-12-5-2-1-3-6-12)18-16(21)19(15)11-13-7-4-8-17-10-13/h1-8,10,14H,9,11H2,(H,18,21)/t14-/m0/s1
• InChIKey: VGWUDHKSAZDXSO-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263847
• PubChem CID: 6352407

理论计算性质

• Acid pKa: 11.507623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4336139
• LogD (pH = 7.4): 1.5043119
• Log P: 1.5053469
• 摩尔折射率: 77.5114 cm^3
• 极化性: 29.917633 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