6-(4-tert-butylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 537869
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C)NCCc1ccccn1
• InChI: InChI=1S/C26H33N3O2/c1-25(2,3)20-9-7-19(8-10-20)24(31)29-16-12-26(13-17-29)18-22(26)23(30)28-15-11-21-6-4-5-14-27-21/h4-10,14,22H,11-13,15-18H2,1-3H3,(H,28,30)
• InChIKey: YVFXOACYODTBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-tert-butylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(4-tert-butylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-tert-butylbenzoyl)-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.309567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2107666
• LogD (pH = 7.4): 3.2541795
• Log P: 3.2547643
• 摩尔折射率: 122.5509 cm^3
• 极化性: 47.309006 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -6.41
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6