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

• ChemBase编号: 369031
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)C(c1ccccc1)C(C)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)C(c2ccccc2)C(C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-17(2)20(18-6-4-3-5-7-18)21(27)23-12-10-22(11-13-23)9-8-19(26)24(16-22)14-15-25/h3-7,17,20,25H,8-16H2,1-2H3
• InChIKey: YVKVEGSUQZXISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-(3-methyl-2-phenylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(3-methyl-2-phenylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(3-methyl-2-phenylbutanoyl)-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): 1.7204186
• LogD (pH = 7.4): 1.7204189
• Log P: 1.720419
• 摩尔折射率: 106.1597 cm^3
• 极化性: 41.36982 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.83
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5