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

• ChemBase编号: 729364
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cccc(c2C)O)CCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-3-20-13-19(8-7-17(20)23)9-11-21(12-10-19)18(24)15-5-4-6-16(22)14(15)2/h4-6,22H,3,7-13H2,1-2H3
• InChIKey: NGRRDLARUMKJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(3-hydroxy-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(3-hydroxy-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(3-hydroxy-2-methylbenzoyl)-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): 1.7223732
• LogD (pH = 7.4): 1.7167592
• Log P: 1.7224456
• 摩尔折射率: 93.8626 cm^3
• 极化性: 35.547253 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: 1.28
• LOG S: -2.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2