2-(2-methoxyethyl)-8-(2,4,5-trimethylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 410669
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCOC)CCC1)c1cc(c(cc1C)C)C
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2cc(C)c(cc2C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-16-12-18(3)19(13-17(16)2)21(26)24-9-5-7-22(15-24)8-6-20(25)23(14-22)10-11-27-4/h12-13H,5-11,14-15H2,1-4H3
• InChIKey: GCWSHSDRMCUWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-(2,4,5-trimethylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-(2,4,5-trimethylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-(2,4,5-trimethylbenzoyl)-2,8-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): 2.8049772
• LogD (pH = 7.4): 2.8049777
• Log P: 2.8049777
• 摩尔折射率: 108.105 cm^3
• 极化性: 40.997486 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4