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

• ChemBase编号: 387843
• 分子式: C12H17N5O3S
• 平均质量: 311.36008
• 单一同位素质量: 311.10521043
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C12H17N5O3S/c1-21-7-8-14-9(20-16-8)6-17-10(18)12(15-11(17)19)2-4-13-5-3-12/h13H,2-7H2,1H3,(H,15,19)
• InChIKey: VVZQQSVKUILGCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.90477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9561799
• LogD (pH = 7.4): -3.160538
• Log P: -1.0507076
• 摩尔折射率: 77.7993 cm^3
• 极化性: 29.545012 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.67
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4