2-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 783823
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C20H27N3O3/c1-2-9-22-10-4-7-20(19(22)26)8-11-23(13-20)18(25)15-12-14-5-3-6-16(14)21-17(15)24/h12H,2-11,13H2,1H3,(H,21,24)
• InChIKey: NPYDYESXFSOHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.963347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57998186
• LogD (pH = 7.4): 0.5798792
• Log P: 0.57998437
• 摩尔折射率: 100.4436 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.41
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3