9-[4-(hydroxymethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 684040
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CO)CC2)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C18H24N2O3/c1-19-13-18(7-6-16(19)22)8-10-20(11-9-18)17(23)15-4-2-14(12-21)3-5-15/h2-5,21H,6-13H2,1H3
• InChIKey: ZVXPQPCSOPQUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(hydroxymethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(hydroxymethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(hydroxymethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.891499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38843155
• LogD (pH = 7.4): 0.3884318
• Log P: 0.38843182
• 摩尔折射率: 88.9078 cm^3
• 极化性: 33.792393 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.35
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2