6-[(3,4-difluorophenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 440127
• 分子式: C27H32F2N2O
• 平均质量: 438.5525864
• 单一同位素质量: 438.24827009
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(c(c1)F)F)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H32F2N2O/c28-23-9-8-20(16-24(23)29)18-31-14-12-26(13-15-31)17-22(26)25(32)30-19-27(10-4-5-11-27)21-6-2-1-3-7-21/h1-3,6-9,16,22H,4-5,10-15,17-19H2,(H,30,32)
• InChIKey: WBYNGHZRHXTMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,4-difluorophenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3,4-difluorophenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3,4-difluorobenzyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421658
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9516478
• LogD (pH = 7.4): 4.6098084
• Log P: 4.9947505
• 摩尔折射率: 122.9929 cm^3
• 极化性: 47.39066 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.39
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6