(5S)-5-[3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)propyl]imidazolidine-2,4-dione

• ChemBase编号: 828043
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C1N[C@H](C(=O)N1)CCC(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H22N4O3/c22-15(8-7-14-16(23)19-17(24)18-14)21-10-4-9-20(11-12-21)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,18,19,23,24)/t14-/m0/s1
• InChIKey: LNASBTQYLJOKFP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)propyl]imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-[3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)propyl]imidazolidine-2,4-dione
• 别名: (5S)-5-[3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)propyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.638088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12039762
• LogD (pH = 7.4): 0.20036899
• Log P: 0.20400211
• 摩尔折射率: 89.36 cm^3
• 极化性: 33.935413 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.94
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4