6-[3-(dimethylamino)benzoyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 440047
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)c1cc(N(C)C)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc(c1)N(C)C)NCc1cccc(n1)C
• InChI: InChI=1S/C24H30N4O2/c1-17-6-4-8-19(26-17)16-25-22(29)21-15-24(21)10-12-28(13-11-24)23(30)18-7-5-9-20(14-18)27(2)3/h4-9,14,21H,10-13,15-16H2,1-3H3,(H,25,29)
• InChIKey: OIUVNTCJSHEIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(dimethylamino)benzoyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(dimethylamino)benzoyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(dimethylamino)benzoyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.069925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.618403
• LogD (pH = 7.4): 1.7108114
• Log P: 1.7121092
• 摩尔折射率: 118.2057 cm^3
• 极化性: 44.765205 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.94
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4