9-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 620045
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C)O
• InChI: InChI=1S/C19H26N2O4/c1-20-13-19(8-7-16(20)22)9-11-21(12-10-19)18(24)17(23)14-3-5-15(25-2)6-4-14/h3-6,17,23H,7-13H2,1-2H3
• InChIKey: KGLYLDWZSJZKCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26311707
• LogD (pH = 7.4): 0.26311344
• Log P: 0.26311725
• 摩尔折射率: 93.9447 cm^3
• 极化性: 36.539536 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 0.94
• LOG S: -2.53
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3