8-cyclopropanecarbonyl-2-(1-methyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 816782
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)c2cn(nc2)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H24N4O4/c1-20-10-13(9-19-20)16(24)22-11-18(8-14(22)17(25)26)4-6-21(7-5-18)15(23)12-2-3-12/h9-10,12,14H,2-8,11H2,1H3,(H,25,26)
• InChIKey: DTPNHZAEYATFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(1-methyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4320302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2717311
• LogD (pH = 7.4): -3.607658
• Log P: -0.2123967
• 摩尔折射率: 104.2691 cm^3
• 极化性: 35.333878 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.81
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3