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

• ChemBase编号: 589233
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: n1c(n[nH]c1CC(=O)N1CCC2(N(C(=O)CC2)OCc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N2OCc1ccccc1)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C25H27N5O3/c31-22-11-12-25(30(22)33-18-19-7-3-1-4-8-19)13-15-29(16-14-25)23(32)17-21-26-24(28-27-21)20-9-5-2-6-10-20/h1-10H,11-18H2,(H,26,27,28)
• InChIKey: QXMMQBSQVSILMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.377473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.957399
• LogD (pH = 7.4): 2.9157643
• Log P: 2.9579697
• 摩尔折射率: 135.201 cm^3
• 极化性: 48.02748 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.68
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6