3-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 425293
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: n1c(n[nH]c1SCC(=O)N1CCC2(CC1)CCC(=O)NCC2)N
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C14H22N6O2S/c15-12-17-13(19-18-12)23-9-11(22)20-7-4-14(5-8-20)2-1-10(21)16-6-3-14/h1-9H2,(H,16,21)(H3,15,17,18,19)
• InChIKey: KMESZIKPKSNJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-{[(3-amino-1H-1,2,4-triazol-5-yl)thio]acetyl}-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.448311
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.49020627
• LogD (pH = 7.4): -0.49021348
• Log P: -0.49017522
• 摩尔折射率: 90.6663 cm^3
• 极化性: 33.60677 Å^3
• 极化表面积: 117.0 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: 4
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.17
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 3