6-[3-(4-methylphenyl)propanoyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 398024
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)CCc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCC2(CC1)CC2C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C25H31N3O2/c1-18-6-8-20(9-7-18)10-11-23(29)28-14-12-25(13-15-28)16-22(25)24(30)26-17-21-5-3-4-19(2)27-21/h3-9,22H,10-17H2,1-2H3,(H,26,30)
• InChIKey: UAUMXXPPUONRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-methylphenyl)propanoyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(4-methylphenyl)propanoyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(4-methylphenyl)propanoyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.266329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.455817
• LogD (pH = 7.4): 2.5410156
• Log P: 2.5422208
• 摩尔折射率: 117.4707 cm^3
• 极化性: 45.609314 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.82
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6