1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 550344
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)Nc1cc(c3ocnc3)ccc1)CC2)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)C(=O)N(C2=O)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H21N5O4/c1-22-16(25)19(23(2)18(22)27)6-8-24(9-7-19)17(26)21-14-5-3-4-13(10-14)15-11-20-12-28-15/h3-5,10-12H,6-9H2,1-2H3,(H,21,26)
• InChIKey: QGESSEDPZGYKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• 别名: 1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.165574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10420972
• LogD (pH = 7.4): -0.104204655
• Log P: -0.10420387
• 摩尔折射率: 101.4565 cm^3
• 极化性: 39.01317 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.1
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 2