9-[(3,5-difluorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 383451
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(cc(c1)F)F)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cc(F)cc(c2)F)CCC1=O
• InChI: InChI=1S/C18H24F2N2O2/c19-15-9-14(10-16(20)11-15)12-21-5-3-18(4-6-21)2-1-17(24)22(13-18)7-8-23/h9-11,23H,1-8,12-13H2
• InChIKey: UOAAYCPBGQTVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,5-difluorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,5-difluorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,5-difluorobenzyl)-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): -0.85325396
• LogD (pH = 7.4): 0.87037337
• Log P: 1.3944877
• 摩尔折射率: 88.4879 cm^3
• 极化性: 33.703835 Å^3
• 极化表面积: 43.78 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: 1.46
• LOG S: -2.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4