3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 678414
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1noc(n1)C1CCCC1)CCNCC2
• InChI: InChI=1S/C15H21N5O3/c21-13-15(5-7-16-8-6-15)18-14(22)20(13)9-11-17-12(23-19-11)10-3-1-2-4-10/h10,16H,1-9H2,(H,18,22)
• InChIKey: DEAAOTJXWMLLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.016722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9522493
• LogD (pH = 7.4): -2.1566958
• Log P: -0.010073321
• 摩尔折射率: 81.9203 cm^3
• 极化性: 31.170042 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.14
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3