1-methyl-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 704106
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cn(nc1c1ccccc1)C)C
• InChI: InChI=1S/C21H26N4O3/c1-23-13-16(19(22-23)15-6-4-3-5-7-15)14-25-10-8-21(9-11-25)17(20(27)28)12-18(26)24(21)2/h3-7,13,17H,8-12,14H2,1-2H3,(H,27,28)
• InChIKey: LSNBEZMEYSYGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8711548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.576956
• LogD (pH = 7.4): -1.5841079
• Log P: -1.5716834
• 摩尔折射率: 116.8614 cm^3
• 极化性: 41.88472 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.0
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4