8-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 770554
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(c(c(cc1)C)F)C)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc(c(c2C)F)C)CCC1=O
• InChI: InChI=1S/C21H31FN2O2/c1-16-5-6-18(17(2)20(16)22)13-23-10-4-8-21(14-23)9-7-19(25)24(15-21)11-12-26-3/h5-6H,4,7-15H2,1-3H3
• InChIKey: CEFJZWRDPOYRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-fluoro-2,4-dimethylbenzyl)-2-(2-methoxyethyl)-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): 0.12526137
• LogD (pH = 7.4): 1.856912
• Log P: 3.0776627
• 摩尔折射率: 102.9511 cm^3
• 极化性: 39.422863 Å^3
• 极化表面积: 32.78 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: 3.06
• LOG S: -4.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5