2-ethyl-9-[2-(4-fluoro-3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 665253
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(c(cc1)F)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Cc2ccc(c(c2)C)F)CCC1=O
• InChI: InChI=1S/C20H27FN2O2/c1-3-22-14-20(7-6-18(22)24)8-10-23(11-9-20)19(25)13-16-4-5-17(21)15(2)12-16/h4-5,12H,3,6-11,13-14H2,1-2H3
• InChIKey: QRKDOGMSFSKQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(4-fluoro-3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(4-fluoro-3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(4-fluoro-3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.148878
• LogD (pH = 7.4): 2.1488783
• Log P: 2.1488783
• 摩尔折射率: 96.1495 cm^3
• 极化性: 36.660824 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3