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

• ChemBase编号: 552389
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1c(n(nc1C)C)C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1c(C)nn(c1C)C)C1CC1
• InChI: InChI=1S/C20H30N4O3/c1-13-16(14(2)22(3)21-13)11-23-8-6-20(7-9-23)10-17(19(26)27)24(12-20)18(25)15-4-5-15/h15,17H,4-12H2,1-3H3,(H,26,27)
• InChIKey: FLFQVPOUOYQOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(trimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5545578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9720384
• LogD (pH = 7.4): -1.98164
• Log P: -1.9696038
• 摩尔折射率: 113.6812 cm^3
• 极化性: 39.295265 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: 0.25
• LOG S: -3.45
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4