6-[(3,5-difluorophenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 365184
• 分子式: C24H28F2N2O
• 平均质量: 398.4887264
• 单一同位素质量: 398.21696997
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: Fc1cc(CN2CCC3(CC2)CC3C(=O)NCCCc2ccccc2)cc(c1)F
• InChI: InChI=1S/C24H28F2N2O/c25-20-13-19(14-21(26)15-20)17-28-11-8-24(9-12-28)16-22(24)23(29)27-10-4-7-18-5-2-1-3-6-18/h1-3,5-6,13-15,22H,4,7-12,16-17H2,(H,27,29)
• InChIKey: YOPNJHISRIBKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-difluorophenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3,5-difluorophenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3,5-difluorobenzyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.136811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.25555
• LogD (pH = 7.4): 3.9027667
• Log P: 4.2709336
• 摩尔折射率: 111.3244 cm^3
• 极化性: 42.601166 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.17
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7