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

• ChemBase编号: 702518
• 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)CSc2n(cnn2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C16H25N5O2S/c1-3-7-20-8-4-5-16(14(20)23)6-9-21(11-16)13(22)10-24-15-18-17-12-19(15)2/h12H,3-11H2,1-2H3
• InChIKey: OCHPANRMGTVWDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.730122
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.068641014
• LogD (pH = 7.4): 0.0687641
• Log P: 0.06876566
• 摩尔折射率: 96.0912 cm^3
• 极化性: 36.04882 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5