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

• ChemBase编号: 377100
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26F2N2O/c21-17-6-5-16(18(22)11-17)13-23-10-8-20(14-23)7-2-9-24(19(20)25)12-15-3-1-4-15/h5-6,11,15H,1-4,7-10,12-14H2
• InChIKey: DABRHCUUWLNIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(2,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(2,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(2,4-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): 0.6816977
• LogD (pH = 7.4): 2.4546108
• Log P: 3.3771014
• 摩尔折射率: 94.1894 cm^3
• 极化性: 35.99273 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: 3.67
• LOG S: -3.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4