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

• ChemBase编号: 417609
• 分子式: C24H31F3N2O
• 平均质量: 420.5109496
• 单一同位素质量: 420.23884828
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc(c1)C(F)(F)F)NCCC1=CCCCC1
• InChI: InChI=1S/C24H31F3N2O/c25-24(26,27)20-8-4-7-19(15-20)17-29-13-10-23(11-14-29)16-21(23)22(30)28-12-9-18-5-2-1-3-6-18/h4-5,7-8,15,21H,1-3,6,9-14,16-17H2,(H,28,30)
• InChIKey: WFVBRGZIYXNXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.886868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.236222
• LogD (pH = 7.4): 3.9590914
• Log P: 4.480994
• 摩尔折射率: 114.1697 cm^3
• 极化性: 42.885384 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: 4.66
• LOG S: -5.79
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6