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

• ChemBase编号: 386331
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)c1c(C)cccc1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccccc2C)CCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-15-4-2-3-5-16(15)18(24)20-10-8-19(9-11-20)7-6-17(23)21(14-19)12-13-22/h2-5,22H,6-14H2,1H3
• InChIKey: GDROUCSEPRWBFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9791006
• LogD (pH = 7.4): 0.97910094
• Log P: 0.97910094
• 摩尔折射率: 93.4254 cm^3
• 极化性: 35.5617 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3