8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 504813
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2c(OC)ccc(c2F)F)CCC1=O
• InChI: InChI=1S/C19H26F2N2O2/c1-3-23-13-19(9-7-17(23)24)8-4-10-22(12-19)11-14-16(25-2)6-5-15(20)18(14)21/h5-6H,3-4,7-13H2,1-2H3
• InChIKey: KGGFSVXFYDIGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,3-difluoro-6-methoxybenzyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8313125
• LogD (pH = 7.4): 2.2622387
• Log P: 2.4396338
• 摩尔折射率: 93.2534 cm^3
• 极化性: 35.584812 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4