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

• ChemBase编号: 316092
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(CC1)C1CCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2O/c21-17-8-3-5-15(18(17)22)13-23-11-4-9-20(19(23)25)10-12-24(14-20)16-6-1-2-7-16/h3,5,8,16H,1-2,4,6-7,9-14H2
• InChIKey: VDJRBLZGLZROGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclopentyl-7-(2,3-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): 0.015503501
• LogD (pH = 7.4): 0.4667587
• Log P: 3.5066574
• 摩尔折射率: 94.0596 cm^3
• 极化性: 35.990524 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: -3.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3