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

• ChemBase编号: 630342
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1ccc(F)cc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)Cc2ccc(cc2)F)CCC1=O)C
• InChI: InChI=1S/C21H30FN3O2/c1-23(2)12-13-25-16-21(10-8-19(25)26)9-3-11-24(15-21)20(27)14-17-4-6-18(22)7-5-17/h4-7H,3,8-16H2,1-2H3
• InChIKey: LCBJAVMIRCMZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)acetyl]-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): -1.4014759
• LogD (pH = 7.4): 0.35383794
• Log P: 1.4532009
• 摩尔折射率: 104.2248 cm^3
• 极化性: 40.100742 Å^3
• 极化表面积: 43.86 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: 1.97
• LOG S: -3.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5