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

• ChemBase编号: 750105
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCOC)CC1)C(c1ccccc1)C(C)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)C(c2ccccc2)C(C)C)CCC1=O
• InChI: InChI=1S/C23H34N2O3/c1-18(2)21(19-7-5-4-6-8-19)22(27)24-13-11-23(12-14-24)10-9-20(26)25(17-23)15-16-28-3/h4-8,18,21H,9-17H2,1-3H3
• InChIKey: QUZFJYDAFLVODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-(3-methyl-2-phenylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-(3-methyl-2-phenylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-(3-methyl-2-phenylbutanoyl)-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): 2.3635452
• LogD (pH = 7.4): 2.3635454
• Log P: 2.3635454
• 摩尔折射率: 110.9109 cm^3
• 极化性: 43.28346 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.87
• LOG S: -4.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6