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

• ChemBase编号: 404381
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1)C(=O)N
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C20H26N6O3/c21-18(28)19-23-16(29-24-19)13-25-11-7-20(8-12-25)6-4-17(27)26(14-20)10-5-15-3-1-2-9-22-15/h1-3,9H,4-8,10-14H2,(H2,21,28)
• InChIKey: ZSPSWSHUFBXBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-oxo-2-(2-pyridin-2-ylethyl)-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): -0.95036304
• LogD (pH = 7.4): 0.120287634
• Log P: 0.17799996
• 摩尔折射率: 107.0781 cm^3
• 极化性: 40.42021 Å^3
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.13
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 6