6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 324815
• 分子式: C26H29F3N2O
• 平均质量: 442.5164696
• 单一同位素质量: 442.22319822
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC2(CC1)CC2C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O/c1-19(15-20-7-3-2-4-8-20)18-31-13-11-25(12-14-31)16-23(25)24(32)30-17-21-9-5-6-10-22(21)26(27,28)29/h2-10,15,23H,11-14,16-18H2,1H3,(H,30,32)/b19-15+
• InChIKey: RZARQIUOSSTGJD-XDJHFCHBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-N-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.136144
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9386749
• LogD (pH = 7.4): 3.6354816
• Log P: 4.9834256
• 摩尔折射率: 122.1099 cm^3
• 极化性: 45.882973 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: 4.99
• LOG S: -5.69
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6