2-cyclopropyl-8-[(3,5-difluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 682723
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(c(c(c1)F)OC)F)CCC2)C1CC1
• Canonical SMILES: COc1c(F)cc(cc1F)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H26F2N2O2/c1-26-19-16(21)9-14(10-17(19)22)11-23-8-2-6-20(12-23)7-5-18(25)24(13-20)15-3-4-15/h9-10,15H,2-8,11-13H2,1H3
• InChIKey: VWAIAIJUVBRPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(3,5-difluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(3,5-difluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(3,5-difluoro-4-methoxybenzyl)-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): 0.6658322
• LogD (pH = 7.4): 2.2537465
• Log P: 2.5483906
• 摩尔折射率: 95.716 cm^3
• 极化性: 36.703854 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: 2.4
• LOG S: -3.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4