8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 461244
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(CN(C(C(=O)O)C2)C)CC1)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-9-19-14(13(2)16(12)22)10-21-6-4-18(5-7-21)8-15(17(23)24)20(3)11-18/h9,15H,4-8,10-11H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: GOVCDTPVAASDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7053108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0235724
• LogD (pH = 7.4): -2.2868643
• Log P: -1.8206716
• 摩尔折射率: 94.1857 cm^3
• 极化性: 35.994232 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.72
• LOG S: -4.32
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3