7-methyl-3-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 708657
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1nc(oc1)C(C)C)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)15-19-14(12-23-15)11-21-9-5-17(6-10-21)16(22)18-7-4-8-20(17)3/h12-13H,4-11H2,1-3H3,(H,18,22)
• InChIKey: GDAOMZRJSUCYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.617779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6674695
• LogD (pH = 7.4): -0.64557666
• Log P: 0.34269756
• 摩尔折射率: 89.6208 cm^3
• 极化性: 34.81994 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 0.06
• LOG S: -2.9
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3