5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 848995
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)CCCO)CCC1)C(=O)N
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2onc(n2)C(=O)N)CCC1=O
• InChI: InChI=1S/C16H25N5O4/c17-14(24)15-18-12(25-19-15)9-20-6-1-4-16(10-20)5-3-13(23)21(11-16)7-2-8-22/h22H,1-11H2,(H2,17,24)
• InChIKey: XLFVHJFBJACGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.119813
• LogD (pH = 7.4): -1.181715
• Log P: -1.1369146
• 摩尔折射率: 91.4489 cm^3
• 极化性: 34.262024 Å^3
• 极化表面积: 125.79 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: 2
• Log P: -0.97
• LOG S: -2.24
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 6