8-[(3-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 465359
• 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)CN(Cc1cc(c(cc1)F)Cl)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(c(c2)Cl)F)CCC1=O
• InChI: InChI=1S/C18H24ClFN2O2/c19-15-10-14(2-3-16(15)20)11-21-7-1-5-18(12-21)6-4-17(24)22(13-18)8-9-23/h2-3,10,23H,1,4-9,11-13H2
• InChIKey: FMUHNTDWMIECRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-chloro-4-fluorobenzyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.047166247
• LogD (pH = 7.4): 1.6170106
• Log P: 2.011738
• 摩尔折射率: 92.9223 cm^3
• 极化性: 35.91674 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: 2.21
• LOG S: -3.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4