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

• ChemBase编号: 787117
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1)C(=O)N
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C17H25N5O3/c18-15(24)16-19-13(25-20-16)9-21-7-1-5-17(10-21)6-4-14(23)22(11-17)8-12-2-3-12/h12H,1-11H2,(H2,18,24)
• InChIKey: JRIVIGPDBISAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[8-(cyclopropylmethyl)-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: 12.183402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7474641
• LogD (pH = 7.4): 0.19063392
• Log P: 0.2354343
• 摩尔折射率: 92.2332 cm^3
• 极化性: 34.706417 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: 0.34
• LOG S: -3.33
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5