N-({8-[(3,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 670064
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(=O)(c1cnccc1)NCC1OC2(CCN(Cc3cc(cc(c3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CCC(O3)CNC(=O)c2cccnc2)cc(c1)OC
• InChI: InChI=1S/C24H31N3O4/c1-29-21-12-18(13-22(14-21)30-2)17-27-10-7-24(8-11-27)6-5-20(31-24)16-26-23(28)19-4-3-9-25-15-19/h3-4,9,12-15,20H,5-8,10-11,16-17H2,1-2H3,(H,26,28)
• InChIKey: DGGFRAUEOWUJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({8-[(3,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• 别名: N-{[8-(3,5-dimethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.811794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1725134
• LogD (pH = 7.4): 0.59939134
• Log P: 1.6081842
• 摩尔折射率: 119.0106 cm^3
• 极化性: 46.071865 Å^3
• 极化表面积: 72.92 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: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.53
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5