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

• ChemBase编号: 557469
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(CC1)C1CCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N2O/c21-17-7-6-15(12-18(17)22)13-23-10-3-8-20(19(23)25)9-11-24(14-20)16-4-1-2-5-16/h6-7,12,16H,1-5,8-11,13-14H2
• InChIKey: UCTOADRYIAOYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclopentyl-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): 0.014266816
• LogD (pH = 7.4): 0.43063077
• Log P: 3.5066574
• 摩尔折射率: 94.0596 cm^3
• 极化性: 35.99067 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3