2-(2-cyclopentylacetyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 501275
• 分子式: C22H28F2N2O2
• 平均质量: 390.4667264
• 单一同位素质量: 390.21188459
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)CC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F)CC1CCCC1
• InChI: InChI=1S/C22H28F2N2O2/c23-18-7-6-17(12-19(18)24)14-25-10-3-8-22(21(25)28)9-11-26(15-22)20(27)13-16-4-1-2-5-16/h6-7,12,16H,1-5,8-11,13-15H2
• InChIKey: RCWJZLBMGVMFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopentylacetyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-cyclopentylacetyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylacetyl)-7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.236384
• LogD (pH = 7.4): 3.2363849
• Log P: 3.2363849
• 摩尔折射率: 103.0939 cm^3
• 极化性: 39.39403 Å^3
• 极化表面积: 40.62 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: 2.95
• LOG S: -4.85
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4