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

• ChemBase编号: 471072
• 分子式: C22H24F3N3O
• 平均质量: 403.4406696
• 单一同位素质量: 403.18714706
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)F)F)F)CC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C22H24F3N3O/c23-18-4-3-17(20(24)21(18)25)14-27-10-7-22(8-11-27)6-5-19(29)28(15-22)13-16-2-1-9-26-12-16/h1-4,9,12H,5-8,10-11,13-15H2
• InChIKey: HLCSRUCHNBSEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-ylmethyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-3-ylmethyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-3-ylmethyl)-9-(2,3,4-trifluorobenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0813912
• LogD (pH = 7.4): 2.5651877
• Log P: 2.7340925
• 摩尔折射率: 104.8677 cm^3
• 极化性: 39.59964 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.12
• LOG S: -2.65
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4