2-[9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase编号: 520604
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)C)O)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)O)C)CCC1=O
• InChI: InChI=1S/C19H25N3O4/c1-13-2-3-14(10-15(13)23)18(26)21-8-6-19(7-9-21)5-4-17(25)22(12-19)11-16(20)24/h2-3,10,23H,4-9,11-12H2,1H3,(H2,20,24)
• InChIKey: VPXRNHXOIIPZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC传统名: 2-[9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• 别名: 2-[9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.197866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.036591586
• LogD (pH = 7.4): 0.029857978
• Log P: 0.036678348
• 摩尔折射率: 97.0208 cm^3
• 极化性: 36.799007 Å^3
• 极化表面积: 103.94 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: 2
• Log P: -0.41
• LOG S: -2.2
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 3