9-[(2-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 660725
• 分子式: C18H24ClFN2O2
• 平均质量: 354.8467632
• 单一同位素质量: 354.15103392
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)F)Cl)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2Cl)F)CCC1=O
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-11-15(20)2-1-14(16)12-21-7-5-18(6-8-21)4-3-17(24)22(13-18)9-10-23/h1-2,11,23H,3-10,12-13H2
• InChIKey: WHMIETPCECKPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-chloro-4-fluorobenzyl)-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): -0.27499533
• LogD (pH = 7.4): 1.4145279
• Log P: 1.8558306
• 摩尔折射率: 93.0763 cm^3
• 极化性: 35.897793 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: 1.53
• LOG S: -3.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4