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

• ChemBase编号: 364026
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H31N3O2/c1-21-7-5-9-23(30-21)19-29-27(32)26-18-28(26)13-15-31(16-14-28)20-22-8-6-12-25(17-22)33-24-10-3-2-4-11-24/h2-12,17,26H,13-16,18-20H2,1H3,(H,29,32)
• InChIKey: COOSXOAXYUODNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83662105
• LogD (pH = 7.4): 2.6822252
• Log P: 3.747757
• 摩尔折射率: 129.6888 cm^3
• 极化性: 50.82403 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7