9-(3-hydroxy-2-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 475411
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C18H24N2O3/c1-13-14(4-3-5-15(13)21)17(23)20-10-8-18(9-11-20)7-6-16(22)19(2)12-18/h3-5,21H,6-12H2,1-2H3
• InChIKey: PMORTSCIAXFBQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3655653
• LogD (pH = 7.4): 1.3599513
• Log P: 1.3656377
• 摩尔折射率: 89.114 cm^3
• 极化性: 33.70968 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1