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

• ChemBase编号: 327305
• 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)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(c(c2C)F)C)CCC1=O
• InChI: InChI=1S/C21H31FN2O2/c1-16-5-6-18(17(2)20(16)22)13-23-10-3-8-21(14-23)9-7-19(26)24(15-21)11-4-12-25/h5-6,25H,3-4,7-15H2,1-2H3
• InChIKey: JSCGVPHIMQKBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-fluoro-2,4-dimethylbenzyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4579059
• LogD (pH = 7.4): 1.2737447
• Log P: 2.4944959
• 摩尔折射率: 103.0653 cm^3
• 极化性: 39.351135 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.64
• LOG S: -4.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5