9-[2-(3,4-difluorophenyl)acetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 535453
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(c(cc1)F)F)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)Cc2ccc(c(c2)F)F)CCC1=O
• InChI: InChI=1S/C19H24F2N2O3/c20-15-2-1-14(11-16(15)21)12-18(26)22-7-5-19(6-8-22)4-3-17(25)23(13-19)9-10-24/h1-2,11,24H,3-10,12-13H2
• InChIKey: HKTVLMWSYDIDQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7312486
• LogD (pH = 7.4): 0.7312488
• Log P: 0.73124886
• 摩尔折射率: 92.8684 cm^3
• 极化性: 35.292927 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.02
• LOG S: -2.74
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4