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

• ChemBase编号: 609785
• 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)c3ncccc3)CC2)CC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccn1)OC
• InChI: InChI=1S/C25H31N3O5/c1-31-19-6-7-22(32-2)18(15-19)16-23(29)28-13-10-25(11-14-28)9-8-20(33-25)17-27-24(30)21-5-3-4-12-26-21/h3-7,12,15,20H,8-11,13-14,16-17H2,1-2H3,(H,27,30)
• InChIKey: TXXUEPUXWPQVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(2,5-dimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({8-[2-(2,5-dimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• 别名: N-({8-[2-(2,5-dimethoxyphenyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3307782
• LogD (pH = 7.4): 1.3307953
• Log P: 1.3307955
• 摩尔折射率: 123.0191 cm^3
• 极化性: 47.623905 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: 3.46
• LOG S: -5.54
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5