7-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 546681
• 分子式: C15H17N5O4S
• 平均质量: 363.39158
• 单一同位素质量: 363.10012505
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C15H17N5O4S/c21-12(20-5-1-4-15(8-20)7-16-14(22)24-15)11-3-2-10(23-11)6-25-13-17-9-18-19-13/h2-3,9H,1,4-8H2,(H,16,22)(H,17,18,19)
• InChIKey: JJDXTHYXDAQJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.833987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19157486
• LogD (pH = 7.4): -0.2053039
• Log P: -0.1912186
• 摩尔折射率: 91.5662 cm^3
• 极化性: 33.99554 Å^3
• 极化表面积: 113.35 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: -0.24
• LOG S: -2.96
• 极化表面积: 113.35 Å^2
• 可自由旋转的化学键: 4