8-(5-chloropyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 350977
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1ncc(cc1)Cl)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C15H18ClN3O3/c1-18-13(20)8-11(14(21)22)15(18)4-6-19(7-5-15)12-3-2-10(16)9-17-12/h2-3,9,11H,4-8H2,1H3,(H,21,22)
• InChIKey: QMBJXGXQCCYWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloropyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-chloropyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-chloropyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.817333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7315911
• LogD (pH = 7.4): -2.3341882
• Log P: 0.0075082136
• 摩尔折射率: 82.0411 cm^3
• 极化性: 31.227135 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2