1-{2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 444053
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H24N2O4/c1-13-10-16(23)14-4-2-3-5-15(14)22(13)12-19(26)21-8-6-20(7-9-21)17(24)11-18(20)25/h2-5,10,17-18,24-25H,6-9,11-12H2,1H3/t17-,18+
• InChIKey: SHIWALIXNDYMEH-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 1-{2-[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 14.380602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.009814269
• LogD (pH = 7.4): -0.009813203
• Log P: -0.009813143
• 摩尔折射率: 99.7247 cm^3
• 极化性: 37.3397 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 0.76
• LOG S: -2.45
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2