3-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 451052
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CN1C(=O)NC(C1=O)(C)C)cccc3
• InChI: InChI=1S/C19H23N3O5/c1-18(2)16(25)22(17(26)20-18)8-15(24)21-7-13-12-5-3-4-6-14(12)27-11-19(13,9-21)10-23/h3-6,13,23H,7-11H2,1-2H3,(H,20,26)/t13-,19-/m1/s1
• InChIKey: LOYODPZNKNQJNC-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-{2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.300193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6597107
• LogD (pH = 7.4): -0.65976405
• Log P: -0.65971
• 摩尔折射率: 95.5788 cm^3
• 极化性: 37.09456 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.5
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3