9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 446921
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2c(C)noc2C)CCC1=O
• InChI: InChI=1S/C17H27N3O3/c1-13-15(14(2)23-18-13)11-19-7-5-17(6-8-19)4-3-16(22)20(12-17)9-10-21/h21H,3-12H2,1-2H3
• InChIKey: RAXBFWYZQCGKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0658116
• LogD (pH = 7.4): -1.3135327
• Log P: -0.19543919
• 摩尔折射率: 89.2383 cm^3
• 极化性: 33.85844 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.95
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4