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

• ChemBase编号: 731378
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2([C@@H](C[C@@H]2OC)O)CC1)C
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C)O
• InChI: InChI=1S/C17H26N2O3/c1-11-9-18-13(12(2)16(11)21)10-19-6-4-17(5-7-19)14(20)8-15(17)22-3/h9,14-15,20H,4-8,10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: QIUOKSDPIVJDKC-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7349067
• LogD (pH = 7.4): -0.02683802
• Log P: 0.4557474
• 摩尔折射率: 87.1233 cm^3
• 极化性: 33.422676 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -0.8
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3