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

• ChemBase编号: 678792
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(nn(c1)CCO)C)CC2
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C17H26N4O4/c1-12-13(11-21(18-12)7-8-22)10-20-5-3-17(4-6-20)14(16(24)25)9-15(23)19(17)2/h11,14,22H,3-10H2,1-2H3,(H,24,25)
• InChIKey: NLNRIMHSWKZJGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5843618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.162085
• LogD (pH = 7.4): -4.2122097
• Log P: -4.1607156
• 摩尔折射率: 102.981 cm^3
• 极化性: 35.24783 Å^3
• 极化表面积: 98.9 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: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.3
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 5