2-cyclopropanecarbonyl-8-(3-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 386053
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1[nH]nc(c1)C)CC2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-11-8-13(20-19-11)16(24)21-6-4-18(5-7-21)9-14(17(25)26)22(10-18)15(23)12-2-3-12/h8,12,14H,2-7,9-10H2,1H3,(H,19,20)(H,25,26)
• InChIKey: SZEPMMUZRWSTJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5875676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.20927
• LogD (pH = 7.4): -3.6395056
• Log P: -0.44023734
• 摩尔折射率: 93.5221 cm^3
• 极化性: 35.335964 Å^3
• 极化表面积: 106.6 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: 2
• Log P: -1.57
• LOG S: -1.8
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3