1-benzyl-3-methyl-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 564505
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)Cc1ccccc1)C
• Canonical SMILES: CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-28-23(31)25(30(24(28)32)17-19-8-4-2-5-9-19)12-14-29(15-13-25)18-21-16-26-27-22(21)20-10-6-3-7-11-20/h2-11,16H,12-15,17-18H2,1H3,(H,26,27)
• InChIKey: HUZXPCCEQSXPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-methyl-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.023246303
• LogD (pH = 7.4): 1.6656232
• Log P: 3.0382907
• 摩尔折射率: 124.0072 cm^3
• 极化性: 48.58363 Å^3
• 极化表面积: 72.54 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: 2.49
• LOG S: -4.32
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5