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

• ChemBase编号: 559543
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)NC1=O)NCCCc1cccnc1
• InChI: InChI=1S/C14H18N4O3/c19-12(6-5-11-13(20)18-14(21)17-11)16-8-2-4-10-3-1-7-15-9-10/h1,3,7,9,11H,2,4-6,8H2,(H,16,19)(H2,17,18,20,21)/t11-/m0/s1
• InChIKey: DMTQGDKUKCKRAD-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[3-(pyridin-3-yl)propyl]propanamide
• 别名: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-(3-pyridin-3-ylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.636868
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.67033005
• LogD (pH = 7.4): -0.5816554
• Log P: -0.5778429
• 摩尔折射率: 74.861 cm^3
• 极化性: 28.964752 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.28
• LOG S: -0.23
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7