4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 654687
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)CCc2cc(no2)O)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C17H26N4O4/c1-19-8-7-17(6-5-15(19)23)12-21(10-9-20(17)2)16(24)4-3-13-11-14(22)18-25-13/h11H,3-10,12H2,1-2H3,(H,18,22)
• InChIKey: BSZHYKPKIZJEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 5.963572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2038965
• LogD (pH = 7.4): -1.742667
• Log P: -1.7006648
• 摩尔折射率: 93.011 cm^3
• 极化性: 35.26689 Å^3
• 极化表面积: 90.12 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.22
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3