9-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 716944
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C(c2ccccc2F)N(C)C)CCC1=O
• InChI: InChI=1S/C21H30FN3O2/c1-4-24-15-21(10-9-18(24)26)11-13-25(14-12-21)20(27)19(23(2)3)16-7-5-6-8-17(16)22/h5-8,19H,4,9-15H2,1-3H3
• InChIKey: DSAMBHRSACXPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(dimethylamino)(2-fluorophenyl)acetyl]-2-ethyl-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): 0.7566604
• LogD (pH = 7.4): 1.5950531
• Log P: 1.6290449
• 摩尔折射率: 104.1733 cm^3
• 极化性: 40.09793 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: 2.55
• LOG S: -4.12
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4