2-(2-methoxyethyl)-9-(2-methyl-2-phenylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 625227
• 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)CCOC)CC1)C(c1ccccc1)(C)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)C(c2ccccc2)(C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-21(2,18-7-5-4-6-8-18)20(26)23-13-11-22(12-14-23)10-9-19(25)24(17-22)15-16-27-3/h4-8H,9-17H2,1-3H3
• InChIKey: HBTAZNGKUVLQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1879716
• LogD (pH = 7.4): 2.187972
• Log P: 2.187972
• 摩尔折射率: 106.2623 cm^3
• 极化性: 41.441895 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.35
• LOG S: -3.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5