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

• ChemBase编号: 633620
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)N1CC(C1)Oc1ccccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1)CC[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C15H17N3O4/c19-13(7-6-12-14(20)17-15(21)16-12)18-8-11(9-18)22-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,16,17,20,21)/t12-/m0/s1
• InChIKey: MRYNIZYZDLWVQB-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.634719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06193721
• LogD (pH = 7.4): -0.064399175
• Log P: -0.06190568
• 摩尔折射率: 76.1994 cm^3
• 极化性: 29.829386 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.43
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5