3-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 820426
• 分子式: C16H27N3O5
• 平均质量: 341.40268
• 单一同位素质量: 341.19507098
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C16H27N3O5/c1-14(2)9-18(7-6-16(14,23)10-24-5)11(20)8-19-12(21)15(3,4)17-13(19)22/h23H,6-10H2,1-5H3,(H,17,22)/t16-/m1/s1
• InChIKey: CYQZPDWVNRQVRJ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.580235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9400939
• LogD (pH = 7.4): -0.9401219
• Log P: -0.9400935
• 摩尔折射率: 86.2669 cm^3
• 极化性: 33.801796 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.91
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4