8-(6-chloropyridazin-3-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 571722
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nnc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nn1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H21ClN4O3/c18-13-3-4-14(20-19-13)21-7-5-17(6-8-21)9-12(16(24)25)22(10-17)15(23)11-1-2-11/h3-4,11-12H,1-2,5-10H2,(H,24,25)
• InChIKey: ISKPKDRSKXKRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-chloropyridazin-3-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(6-chloropyridazin-3-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(6-chloro-3-pyridazinyl)-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.557096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5717928
• LogD (pH = 7.4): -1.9750865
• Log P: 1.215583
• 摩尔折射率: 94.8085 cm^3
• 极化性: 35.222923 Å^3
• 极化表面积: 86.63 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: 0.45
• LOG S: -2.24
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3