7-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 362609
• 分子式: C12H17N5O3S
• 平均质量: 311.36008
• 单一同位素质量: 311.10521043
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H17N5O3S/c1-8-14-10(16-15-8)21-5-9(18)17-4-2-3-12(7-17)6-13-11(19)20-12/h2-7H2,1H3,(H,13,19)(H,14,15,16)
• InChIKey: NOQVQDKGPFHXDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.30866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10663457
• LogD (pH = 7.4): 0.058269557
• Log P: 0.10730256
• 摩尔折射率: 77.7729 cm^3
• 极化性: 29.466652 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.07
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 3