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

• ChemBase编号: 438801
• 分子式: C23H29F3N2O
• 平均质量: 406.4843696
• 单一同位素质量: 406.22319822
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(CC1CC=CCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC1CCC=CC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H29F3N2O/c24-23(25,26)19-9-5-4-8-18(19)15-27-21(29)20-14-22(20)10-12-28(13-11-22)16-17-6-2-1-3-7-17/h1-2,4-5,8-9,17,20H,3,6-7,10-16H2,(H,27,29)
• InChIKey: WBGUEYUFNMZGOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119024
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.69033915
• LogD (pH = 7.4): 1.5256159
• Log P: 4.158037
• 摩尔折射率: 109.7583 cm^3
• 极化性: 41.053623 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: 4.2
• LOG S: -4.67
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5