3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 479219
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC1ON=C(C1)c1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CC1ON=C(C1)c1ccccc1)CCNCC2
• InChI: InChI=1S/C17H20N4O3/c22-15-17(6-8-18-9-7-17)19-16(23)21(15)11-13-10-14(20-24-13)12-4-2-1-3-5-12/h1-5,13,18H,6-11H2,(H,19,23)
• InChIKey: AHGAUJZPARWBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(3-phenyl-4,5-dihydroisoxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.363285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.847781
• LogD (pH = 7.4): -2.1318555
• Log P: 0.15580744
• 摩尔折射率: 86.7453 cm^3
• 极化性: 33.7818 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.29
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 3