2-acetyl-8-(5-carboxy-3-chloropyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 760098
• 分子式: C17H20ClN3O5
• 平均质量: 381.8108
• 单一同位素质量: 381.10914844
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncc(C(=O)O)cc1Cl)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C17H20ClN3O5/c1-10(22)21-9-17(7-13(21)16(25)26)2-4-20(5-3-17)14-12(18)6-11(8-19-14)15(23)24/h6,8,13H,2-5,7,9H2,1H3,(H,23,24)(H,25,26)
• InChIKey: WHONTQVAQPBGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(5-carboxy-3-chloropyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(5-carboxy-3-chloropyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(5-carboxy-3-chloro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8743238
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7719684
• LogD (pH = 7.4): -5.6152005
• Log P: -0.010192266
• 摩尔折射率: 93.7409 cm^3
• 极化性: 35.519978 Å^3
• 极化表面积: 111.04 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.31
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 3