3-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 458887
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)N(CCC2)CC)CN(CCC(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)CCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-24-12-4-10-21(20(24)26)11-14-23(16-21)13-9-19(25)22-15-18-7-5-17(2)6-8-18/h5-8H,3-4,9-16H2,1-2H3,(H,22,25)
• InChIKey: QACWMFXXGUZLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-(7-ethyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.729552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5886168
• LogD (pH = 7.4): -0.6551233
• Log P: 1.8685105
• 摩尔折射率: 104.5063 cm^3
• 极化性: 40.35726 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6