2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 708368
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(nc1C)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N6O3/c1-17-19(14-26(2)25-17)15-27-12-9-23(10-13-27)21(31)28(16-20(24)30)22(32)29(23)11-8-18-6-4-3-5-7-18/h3-7,14H,8-13,15-16H2,1-2H3,(H2,24,30)
• InChIKey: IBHZMWRVKJEPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.720145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4850042
• LogD (pH = 7.4): -0.7123932
• Log P: 0.2199633
• 摩尔折射率: 131.7123 cm^3
• 极化性: 46.070312 Å^3
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.98
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 7