2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 767965
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C20H28N4O3/c1-27-11-10-23-8-3-6-20(19(23)26)7-9-24(13-20)18-15(17(21)25)12-14-4-2-5-16(14)22-18/h12H,2-11,13H2,1H3,(H2,21,25)
• InChIKey: VITMBEZEEQKGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48873302
• LogD (pH = 7.4): 1.0783765
• Log P: 1.0952501
• 摩尔折射率: 103.8354 cm^3
• 极化性: 38.78406 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5