2-[2-(dimethylamino)ethyl]-8-(3-fluoro-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854872
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)F)C)CCC1=O)C
• InChI: InChI=1S/C21H30FN3O2/c1-16-5-6-17(13-18(16)22)20(27)25-10-4-8-21(15-25)9-7-19(26)24(14-21)12-11-23(2)3/h5-6,13H,4,7-12,14-15H2,1-3H3
• InChIKey: QFEAQSHVBRWYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(3-fluoro-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(3-fluoro-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(3-fluoro-4-methylbenzoyl)-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): -0.86822003
• LogD (pH = 7.4): 0.8870939
• Log P: 1.9864569
• 摩尔折射率: 105.2146 cm^3
• 极化性: 39.815037 Å^3
• 极化表面积: 43.86 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: 1.63
• LOG S: -3.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4