(3aS,8aS)-3a,8a-dihydroxy-1,3-dimethyl-1H,2H,3H,3aH,8H,8aH-indeno[1,2-d]imidazolidine-2,8-dione

• ChemBase编号: 184186
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: [C@@]12([C@](N(C(=O)N1C)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: O=C1N(C)[C@@]2([C@@](N1C)(O)c1c(C2=O)cccc1)O
• InChI: InChI=1S/C12H12N2O4/c1-13-10(16)14(2)12(18)9(15)7-5-3-4-6-8(7)11(12,13)17/h3-6,17-18H,1-2H3/t11-,12+/m0/s1
• InChIKey: OCRUWUQNJDFMRO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,8aS)-3a,8a-dihydroxy-1,3-dimethyl-1H,2H,3H,3aH,8H,8aH-indeno[1,2-d]imidazolidine-2,8-dione
• IUPAC传统名: (3aS,8aS)-3a,8a-dihydroxy-1,3-dimethylindeno[1,2-d]imidazolidine-2,8-dione

登记号

• PubChem SID: 164240096
• PubChem CID: 746720

理论计算性质

• Acid pKa: 9.723673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3873137
• LogD (pH = 7.4): 0.38528523
• Log P: 0.38733962
• 摩尔折射率: 61.6419 cm^3
• 极化性: 23.643404 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds