6-{[3-(benzyloxy)phenyl]methyl}-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 406879
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C29H33N3O2/c1-22-7-5-11-25(31-22)19-30-28(33)27-18-29(27)13-15-32(16-14-29)20-24-10-6-12-26(17-24)34-21-23-8-3-2-4-9-23/h2-12,17,27H,13-16,18-21H2,1H3,(H,30,33)
• InChIKey: KKTQOAXAKVQFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(benzyloxy)phenyl]methyl}-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[3-(benzyloxy)phenyl]methyl}-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(benzyloxy)benzyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.246467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.842987
• LogD (pH = 7.4): 2.6774008
• Log P: 3.8142717
• 摩尔折射率: 134.5238 cm^3
• 极化性: 52.60647 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8