9-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 372788
• 分子式: C22H33FN2O2
• 平均质量: 376.5080232
• 单一同位素质量: 376.25260653
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)C)F)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2ccc(c(c2C)F)C)CCC1=O
• InChI: InChI=1S/C22H33FN2O2/c1-17-5-6-19(18(2)21(17)23)15-24-12-9-22(10-13-24)8-7-20(26)25(16-22)11-4-14-27-3/h5-6H,4,7-16H2,1-3H3
• InChIKey: KWQMWCZKDHGFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-2,4-dimethylbenzyl)-2-(3-methoxypropyl)-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): -0.050582197
• LogD (pH = 7.4): 1.6517901
• Log P: 2.981715
• 摩尔折射率: 107.9705 cm^3
• 极化性: 41.262024 Å^3
• 极化表面积: 32.78 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: 3.15
• LOG S: -4.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6