6-[2-(4-methoxyphenoxy)acetyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 320882
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)COc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC2(CC1)CC2C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C24H29N3O4/c1-17-4-3-5-18(26-17)15-25-23(29)21-14-24(21)10-12-27(13-11-24)22(28)16-31-20-8-6-19(30-2)7-9-20/h3-9,21H,10-16H2,1-2H3,(H,25,29)
• InChIKey: ITDPWDHPJCKKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-methoxyphenoxy)acetyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(4-methoxyphenoxy)acetyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(4-methoxyphenoxy)acetyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0227194
• LogD (pH = 7.4): 1.1079181
• Log P: 1.1091232
• 摩尔折射率: 115.5319 cm^3
• 极化性: 45.20806 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.12
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6