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

• ChemBase编号: 715175
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)c2n(ncc2)CC)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: CCn1nccc1C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H26N4O4/c1-2-23-14(5-8-20-23)17(25)22-12-19(11-15(22)18(26)27)6-9-21(10-7-19)16(24)13-3-4-13/h5,8,13,15H,2-4,6-7,9-12H2,1H3,(H,26,27)
• InChIKey: CJLAEZVAFXFPAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5023682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9270502
• LogD (pH = 7.4): -3.310901
• Log P: 0.06441238
• 摩尔折射率: 108.8952 cm^3
• 极化性: 37.161945 Å^3
• 极化表面积: 95.74 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: -1.65
• LOG S: -1.83
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4