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

• ChemBase编号: 456718
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cc(no2)c2ccc(cc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O3/c1-17-4-6-18(7-5-17)20-14-19(28-23-20)15-24-11-9-22(16-24)8-3-10-25(21(22)26)12-13-27-2/h4-7,14H,3,8-13,15-16H2,1-2H3
• InChIKey: ZFZHCZLKKUTNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5998277
• LogD (pH = 7.4): 0.94126815
• Log P: 2.6506197
• 摩尔折射率: 109.382 cm^3
• 极化性: 43.090664 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6