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

• ChemBase编号: 780656
• 分子式: C20H25F3N2O
• 平均质量: 366.4205096
• 单一同位素质量: 366.19189809
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(c(c1)F)F)F)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1cc(F)c(cc1F)F
• InChI: InChI=1S/C20H25F3N2O/c21-16-10-18(23)17(22)9-15(16)12-24-7-5-20(6-8-24)4-3-19(26)25(13-20)11-14-1-2-14/h9-10,14H,1-8,11-13H2
• InChIKey: GVOKHGPXNOEKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(2,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(2,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(2,4,5-trifluorobenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.439323
• LogD (pH = 7.4): 2.8438947
• Log P: 3.007869
• 摩尔折射率: 94.354 cm^3
• 极化性: 35.725048 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4