6-(4-tert-butylbenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 524588
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C)NCCCc1ccncc1
• InChI: InChI=1S/C27H35N3O2/c1-26(2,3)22-8-6-21(7-9-22)25(32)30-17-12-27(13-18-30)19-23(27)24(31)29-14-4-5-20-10-15-28-16-11-20/h6-11,15-16,23H,4-5,12-14,17-19H2,1-3H3,(H,29,31)
• InChIKey: KAPNUBNCELUUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-tert-butylbenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(4-tert-butylbenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-tert-butylbenzoyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.374344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5528088
• LogD (pH = 7.4): 3.667766
• Log P: 3.6695094
• 摩尔折射率: 127.7297 cm^3
• 极化性: 49.151478 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: 2.51
• LOG S: -6.57
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7