2-{[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 360737
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2([C@@H](C[C@@H]2OCCO)O)CC1)C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C)O
• InChI: InChI=1S/C18H28N2O4/c1-12-10-19-14(13(2)17(12)23)11-20-5-3-18(4-6-20)15(22)9-16(18)24-8-7-21/h10,15-16,21-22H,3-9,11H2,1-2H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: XWGUMNBLVVKCDX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.760403
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4250085
• LogD (pH = 7.4): -0.7169399
• Log P: -0.23435463
• 摩尔折射率: 93.4156 cm^3
• 极化性: 35.898293 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.28
• LOG S: -0.41
• 极化表面积: 85.79 Å^2
• 可自由旋转的化学键: 5