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

• ChemBase编号: 843596
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H25N5O2S/c1-3-7-20-8-4-5-16(14(20)23)6-9-21(11-16)13(22)10-24-15-17-12(2)18-19-15/h3-11H2,1-2H3,(H,17,18,19)
• InChIKey: MLJGGFSQIVVOMR-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-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-7-propyl-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): 1.2017463
• LogD (pH = 7.4): 1.1533861
• Log P: 1.202415
• 摩尔折射率: 95.5094 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.91
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5