9-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 675083
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)COc1c(nc(cc1)C)CC)CC2
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H28N4O3/c1-4-15-16(6-5-14(2)21-15)26-13-17(24)23-10-7-19(8-11-23)18(25)20-9-12-22(19)3/h5-6H,4,7-13H2,1-3H3,(H,20,25)
• InChIKey: PNCZQBKJNHPFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.733604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2314093
• LogD (pH = 7.4): -0.44795743
• Log P: -0.3422838
• 摩尔折射率: 98.1998 cm^3
• 极化性: 38.243053 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4