3-{2-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-1-methylimidazolidine-2,4-dione

• ChemBase编号: 429115
• 分子式: C16H25N3O6
• 平均质量: 355.3862
• 单一同位素质量: 355.17433554
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CN1C(=O)CN(C1=O)C)O
• InChI: InChI=1S/C16H25N3O6/c1-17-9-14(23)19(15(17)24)10-13(22)18-4-2-16(3-5-18)11(21)8-12(16)25-7-6-20/h11-12,20-21H,2-10H2,1H3/t11-,12+/m1/s1
• InChIKey: SZIMYUSUXPOPGS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-1-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-1-methylimidazolidine-2,4-dione
• 别名: 3-{2-[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-1-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.367666
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0475922
• LogD (pH = 7.4): -3.0475922
• Log P: -3.0475922
• 摩尔折射率: 86.5351 cm^3
• 极化性: 33.77522 Å^3
• 极化表面积: 110.62 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: 6
• 质子供体: 2
• Log P: -2.82
• LOG S: -0.69
• 极化表面积: 110.62 Å^2
• 可自由旋转的化学键: 5