3-{2-oxo-2-[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 819357
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(OC(=O)N(CC(c3ccccc3)C)C2)CC1
• Canonical SMILES: CC(c1ccccc1)CN1CC2(OC1=O)CCN(CC2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H26N4O5/c1-15(16-5-3-2-4-6-16)12-24-14-21(30-20(24)29)7-9-23(10-8-21)18(27)13-25-17(26)11-22-19(25)28/h2-6,15H,7-14H2,1H3,(H,22,28)
• InChIKey: GTLFUZJMZOBBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.994267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.104809195
• LogD (pH = 7.4): -0.10481998
• Log P: -0.10480905
• 摩尔折射率: 106.7487 cm^3
• 极化性: 41.38651 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.2
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5