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

• ChemBase编号: 596013
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(OC(=O)N(C2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)O2)CCc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H24N4O5/c25-16-12-21-18(27)24(16)13-17(26)22-10-7-20(8-11-22)14-23(19(28)29-20)9-6-15-4-2-1-3-5-15/h1-5H,6-14H2,(H,21,27)
• InChIKey: NXDOGXVERIMPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-oxo-3-(2-phenylethyl)-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-phenylethyl)-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-phenylethyl)-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): -0.46978202
• LogD (pH = 7.4): -0.4697928
• Log P: -0.46978188
• 摩尔折射率: 102.2771 cm^3
• 极化性: 39.55805 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: 0.8
• LOG S: -2.8
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5