1-{4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 554570
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2[C@H](C(=O)N3CCCCC3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC[C@H]1C(=O)N1CCCCC1
• InChI: InChI=1S/C20H24N4O4/c25-17-13-24(20(28)21-17)15-8-6-14(7-9-15)18(26)23-12-4-5-16(23)19(27)22-10-2-1-3-11-22/h6-9,16H,1-5,10-13H2,(H,21,25,28)/t16-/m0/s1
• InChIKey: UXBYLAQSHIVFJL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31580213
• LogD (pH = 7.4): 0.3067232
• Log P: 0.3159192
• 摩尔折射率: 101.7207 cm^3
• 极化性: 38.60168 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.75
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3