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

• ChemBase编号: 506541
• 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)c1ccc(N(C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)N(C)C)NCCCc1ccncc1
• InChI: InChI=1S/C25H32N4O2/c1-28(2)21-7-5-20(6-8-21)24(31)29-16-11-25(12-17-29)18-22(25)23(30)27-13-3-4-19-9-14-26-15-10-19/h5-10,14-15,22H,3-4,11-13,16-18H2,1-2H3,(H,27,30)
• InChIKey: ADMSJGIXIJFWHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.408051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1118052
• LogD (pH = 7.4): 2.2307034
• Log P: 2.232497
• 摩尔折射率: 123.4924 cm^3
• 极化性: 46.683193 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: -5.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6