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

• ChemBase编号: 463040
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1cccc(c1)C(F)(F)F)NCCc1ccccn1
• InChI: InChI=1S/C24H26F3N3O2/c25-24(26,27)18-5-3-4-17(14-18)15-21(31)30-12-8-23(9-13-30)16-20(23)22(32)29-11-7-19-6-1-2-10-28-19/h1-6,10,14,20H,7-9,11-13,15-16H2,(H,29,32)
• InChIKey: KGQUANFVRBGRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-pyridinyl)ethyl]-6-{[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.367951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5237243
• LogD (pH = 7.4): 2.567137
• Log P: 2.5677218
• 摩尔折射率: 113.9101 cm^3
• 极化性: 43.110867 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.14
• LOG S: -6.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6