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

• ChemBase编号: 326596
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1cc(N(C)C)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc(c1)N(C)C)NCCCc1ccncc1
• InChI: InChI=1S/C25H32N4O2/c1-28(2)21-7-3-6-20(17-21)24(31)29-15-10-25(11-16-29)18-22(25)23(30)27-12-4-5-19-8-13-26-14-9-19/h3,6-9,13-14,17,22H,4-5,10-12,15-16,18H2,1-2H3,(H,27,30)
• InChIKey: HHVMHEUYAHEFOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3822775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.108494
• LogD (pH = 7.4): 2.230661
• Log P: 2.232497
• 摩尔折射率: 123.4924 cm^3
• 极化性: 46.684013 Å^3
• 极化表面积: 65.54 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: 1.16
• LOG S: -5.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6