2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 427801
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H25N5O2S/c1-11(2)21-7-4-5-16(14(21)23)6-8-20(10-16)13(22)9-24-15-17-12(3)18-19-15/h11H,4-10H2,1-3H3,(H,17,18,19)
• InChIKey: ZRHTXGCTZDLODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.119032
• LogD (pH = 7.4): 1.0706717
• Log P: 1.1197004
• 摩尔折射率: 95.4042 cm^3
• 极化性: 36.039 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.75
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4