N-[4-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]acetamide

• ChemBase编号: 714760
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25N3O2/c1-14(22)19-16-6-4-15(5-7-16)12-21-11-9-18(13-21)8-3-10-20(2)17(18)23/h4-7H,3,8-13H2,1-2H3,(H,19,22)
• InChIKey: QOJGLDWRVPRABR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.295896
• LogD (pH = 7.4): -1.0603204
• Log P: 1.104262
• 摩尔折射率: 92.0766 cm^3
• 极化性: 34.89598 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3