N-({8-[(4-methoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 331608
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(c1cnccc1)NCC1OC2(CCN(Cc3cc(c(cc3)OC)C)CC2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cccnc1
• InChI: InChI=1S/C24H31N3O3/c1-18-14-19(5-6-22(18)29-2)17-27-12-9-24(10-13-27)8-7-21(30-24)16-26-23(28)20-4-3-11-25-15-20/h3-6,11,14-15,21H,7-10,12-13,16-17H2,1-2H3,(H,26,28)
• InChIKey: GPGLAQTVVLISTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-methoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({8-[(4-methoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• 别名: N-{[8-(4-methoxy-3-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}nicotinamide

理论计算性质

JChem

• 摩尔折射率: 117.5886 cm^3
• 极化性: 45.313896 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.811795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62238204
• LogD (pH = 7.4): 1.1292298
• Log P: 2.2792768

Provided by Chembridge

• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.18