2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 497671
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)Cc2onc(c2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)20-7-4-5-17(16(20)22)6-8-19(11-17)15(21)10-14-9-13(3)18-23-14/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: LRFGOVZQCJUFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(3-methylisoxazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.392607
• LogD (pH = 7.4): 0.39261228
• Log P: 0.39261234
• 摩尔折射率: 86.6725 cm^3
• 极化性: 33.014668 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.14
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3