N-({8-[2-(3,4,5-trimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 619202
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CCC2(OC(CNC(=O)c3ncccc3)CC2)CC1
• Canonical SMILES: COc1cc(CC(=O)N2CCC3(CC2)CCC(O3)CNC(=O)c2ccccn2)cc(c1OC)OC
• InChI: InChI=1S/C26H33N3O6/c1-32-21-14-18(15-22(33-2)24(21)34-3)16-23(30)29-12-9-26(10-13-29)8-7-19(35-26)17-28-25(31)20-6-4-5-11-27-20/h4-6,11,14-15,19H,7-10,12-13,16-17H2,1-3H3,(H,28,31)
• InChIKey: BPROHQPCFYGTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(3,4,5-trimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({8-[2-(3,4,5-trimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• 别名: N-({8-[2-(3,4,5-trimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548863
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1731069
• LogD (pH = 7.4): 1.1731241
• Log P: 1.1731243
• 摩尔折射率: 129.4823 cm^3
• 极化性: 50.16449 Å^3
• 极化表面积: 99.22 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: 7
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.76
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 5