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

• ChemBase编号: 362798
• 分子式: C19H26F2N2O
• 平均质量: 336.4193464
• 单一同位素质量: 336.2013199
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H26F2N2O/c1-14(2)11-22-9-7-19(13-22)6-3-8-23(18(19)24)12-15-4-5-16(20)17(21)10-15/h4-5,10,14H,3,6-9,11-13H2,1-2H3
• InChIKey: ZTISOVRXLWGJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-isobutyl-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): -0.09354712
• LogD (pH = 7.4): 0.3926924
• Log P: 3.3962586
• 摩尔折射率: 91.3906 cm^3
• 极化性: 34.874832 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: 3.51
• LOG S: -3.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3