6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 373861
• 分子式: C26H27F3N4O
• 平均质量: 468.5139896
• 单一同位素质量: 468.21369616
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O/c27-26(28,29)21-8-4-5-18(13-21)15-30-24(34)22-14-25(22)9-11-33(12-10-25)17-20-16-31-32-23(20)19-6-2-1-3-7-19/h1-8,13,16,22H,9-12,14-15,17H2,(H,30,34)(H,31,32)
• InChIKey: DVOJCDQCOPDZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3970885
• LogD (pH = 7.4): 3.0815337
• Log P: 4.467408
• 摩尔折射率: 125.9609 cm^3
• 极化性: 48.27813 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6