2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 756600
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(c(c1)F)F)F)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cc(F)c(c(c2)F)F)CCC1=O
• InChI: InChI=1S/C18H23F3N2O2/c19-14-9-13(10-15(20)17(14)21)11-22-5-3-18(4-6-22)2-1-16(25)23(12-18)7-8-24/h9-10,24H,1-8,11-12H2
• InChIKey: GMTPUDNNSCHFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(3,4,5-trifluorobenzyl)-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): -0.19480282
• LogD (pH = 7.4): 1.3124557
• Log P: 1.5371897
• 摩尔折射率: 88.7043 cm^3
• 极化性: 33.462784 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: 1.34
• LOG S: -2.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4