6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 350768
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCC3(OCC3)CC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC2(CC1)CCO2)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-13(2)18-22-15(23-27-18)12-21-17(25)14-3-4-16(20-11-14)24-8-5-19(6-9-24)7-10-26-19/h3-4,11,13H,5-10,12H2,1-2H3,(H,21,25)
• InChIKey: QBLSOGZPJZIMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(1-oxa-7-azaspiro[3.5]non-7-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.193223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5208015
• LogD (pH = 7.4): 1.6094208
• Log P: 1.6106825
• 摩尔折射率: 102.2613 cm^3
• 极化性: 37.58466 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5