5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 420512
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(nc(on1)CN1CC2(C(=O)N(CC3CC3)CCC2)CC1)C(=O)N
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1onc(n1)C(=O)N)CC1CC1
• InChI: InChI=1S/C16H23N5O3/c17-13(22)14-18-12(24-19-14)9-20-7-5-16(10-20)4-1-6-21(15(16)23)8-11-2-3-11/h11H,1-10H2,(H2,17,22)
• InChIKey: KMQDFAJWHCFJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5642021
• LogD (pH = 7.4): -0.08063807
• Log P: 0.12671691
• 摩尔折射率: 87.838 cm^3
• 极化性: 32.879066 Å^3
• 极化表面积: 105.56 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: 0.25
• LOG S: -3.15
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5