3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 218700
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C19H20N4O3/c24-17(21-12-15-7-4-10-20-11-15)9-8-16-18(25)23(19(26)22-16)13-14-5-2-1-3-6-14/h1-7,10-11,16H,8-9,12-13H2,(H,21,24)(H,22,26)/t16-/m0/s1
• InChIKey: MXOPDKFSPVHGEU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

登记号

• PubChem SID: 164274610
• PubChem CID: 16408652

理论计算性质

• Acid pKa: 11.585721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56453663
• LogD (pH = 7.4): 0.63603455
• Log P: 0.6370764
• 摩尔折射率: 95.0143 cm^3
• 极化性: 36.667004 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 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