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

• ChemBase编号: 690464
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)c2nocc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccon1
• InChI: InChI=1S/C17H26N4O4/c1-19-8-9-21(16(23)14-4-11-25-18-14)13-17(19)5-3-15(22)20(7-6-17)10-12-24-2/h4,11H,3,5-10,12-13H2,1-2H3
• InChIKey: JQAKYGXXXWJHON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4909265
• LogD (pH = 7.4): -0.93023336
• Log P: -0.6621846
• 摩尔折射率: 92.7042 cm^3
• 极化性: 35.154644 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.42
• LOG S: -1.85
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 4