8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 439752
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(n[nH]c1CC(=O)N1CCC2(CC(=O)NC2)CC1)c1ccccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c24-15-11-18(12-19-15)6-8-23(9-7-18)16(25)10-14-20-17(22-21-14)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,19,24)(H,20,21,22)
• InChIKey: FDBNWZVGSATEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 8.377472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0242089
• LogD (pH = 7.4): 0.9825742
• Log P: 1.0247797
• 摩尔折射率: 104.3954 cm^3
• 极化性: 35.91131 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.06
• LOG S: -2.58
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3