2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 390450
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C12(C(=O)N(CCC2)CCC)CN(Cc2cc(no2)c2ccc(cc2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O2/c1-3-11-25-12-4-9-22(21(25)26)10-13-24(16-22)15-19-14-20(23-27-19)18-7-5-17(2)6-8-18/h5-8,14H,3-4,9-13,15-16H2,1-2H3
• InChIKey: OHBRDWMTWBEYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-7-propyl-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): 0.32647768
• LogD (pH = 7.4): 1.8675735
• Log P: 3.5769255
• 摩尔折射率: 107.6111 cm^3
• 极化性: 42.409992 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5