2-(3,4-dimethoxyphenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 329751
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)Cc3cc(c(cc3)OC)OC)CC2)CC1)c1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C25H31N3O5/c1-31-21-4-3-18(15-22(21)32-2)16-23(29)27-17-20-5-8-25(33-20)9-13-28(14-10-25)24(30)19-6-11-26-12-7-19/h3-4,6-7,11-12,15,20H,5,8-10,13-14,16-17H2,1-2H3,(H,27,29)
• InChIKey: DMUYZOLKIYUMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.076723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9420752
• LogD (pH = 7.4): 0.944909
• Log P: 0.9449452
• 摩尔折射率: 123.3911 cm^3
• 极化性: 47.620464 Å^3
• 极化表面积: 89.99 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: 2.76
• LOG S: -5.19
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5