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

• ChemBase编号: 419920
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1cc(ncc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccnc(c1)C)C
• InChI: InChI=1S/C16H21N3O3/c1-11-9-12(3-6-17-11)19-7-4-16(5-8-19)13(15(21)22)10-14(20)18(16)2/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: PPYFJPLPPSUNMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.040038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8924252
• LogD (pH = 7.4): -1.9112434
• Log P: -1.9056149
• 摩尔折射率: 81.5143 cm^3
• 极化性: 31.05124 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: 0.68
• LOG S: -1.99
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2