2-(2-hydroxyethyl)-8-[(2,4,6-trifluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 463574
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: c1(c(cc(cc1F)F)F)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2c(F)cc(cc2F)F)CCC1=O
• InChI: InChI=1S/C18H23F3N2O2/c19-13-8-15(20)14(16(21)9-13)10-22-5-1-3-18(11-22)4-2-17(25)23(12-18)6-7-24/h8-9,24H,1-7,10-12H2
• InChIKey: XINLDCWEUBLRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(2,4,6-trifluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(2,4,6-trifluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(2,4,6-trifluorobenzyl)-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): 0.38637766
• LogD (pH = 7.4): 1.598284
• Log P: 1.6930972
• 摩尔折射率: 88.5503 cm^3
• 极化性: 33.466614 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: 1.72
• LOG S: -3.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4