5-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 412540
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1)C(=O)N
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C19H24N6O3/c20-17(27)18-22-15(28-23-18)12-24-9-6-19(7-10-24)5-4-16(26)25(13-19)11-14-3-1-2-8-21-14/h1-3,8H,4-7,9-13H2,(H2,20,27)
• InChIKey: DKIHBDRLZFTLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1146954
• LogD (pH = 7.4): -0.07013375
• Log P: -0.012780399
• 摩尔折射率: 102.3787 cm^3
• 极化性: 38.587646 Å^3
• 极化表面积: 118.45 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: 7
• 质子供体: 1
• Log P: -0.53
• LOG S: -1.56
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 5