1,9-dimethyl-4-(1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 837110
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)c2nocc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccon1
• InChI: InChI=1S/C15H22N4O3/c1-17-7-6-15(5-3-13(17)20)11-19(9-8-18(15)2)14(21)12-4-10-22-16-12/h4,10H,3,5-9,11H2,1-2H3
• InChIKey: ULVGPYXSFXVEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-isoxazolylcarbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5033848
• LogD (pH = 7.4): -0.9127344
• Log P: -0.6152091
• 摩尔折射率: 81.6607 cm^3
• 极化性: 30.76223 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.43
• LOG S: -1.52
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 1