8-(2-hydroxy-3-methylbutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 431646
• 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)C2)CCCc2ccccc2)CC1)C(C(C)C)O
• Canonical SMILES: OC(C(=O)N1CCC2(CC1)CN(C(=O)C2)CCCc1ccccc1)C(C)C
• InChI: InChI=1S/C22H32N2O3/c1-17(2)20(26)21(27)23-13-10-22(11-14-23)15-19(25)24(16-22)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,17,20,26H,6,9-16H2,1-2H3
• InChIKey: RICPXGSVKBFQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxy-3-methylbutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-hydroxy-3-methylbutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-hydroxy-3-methylbutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.947268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9537525
• LogD (pH = 7.4): 1.9537517
• Log P: 1.9537529
• 摩尔折射率: 105.9807 cm^3
• 极化性: 41.371593 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6