methyl (1S,3S,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-3-(5-methylfuran-2-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 696197
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1oc(cc1)C)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1ccc(o1)C
• InChI: InChI=1S/C21H22N2O6/c1-12-8-9-14(29-12)17-15-16(21(11-24,22-17)20(27)28-2)19(26)23(18(15)25)10-13-6-4-3-5-7-13/h3-9,15-17,22,24H,10-11H2,1-2H3/t15-,16-,17-,21-/m1/s1
• InChIKey: JUBBVXNTYMGTRN-BZLDKRAPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-3-(5-methylfuran-2-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-3-(5-methylfuran-2-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-5-benzyl-1-(hydroxymethyl)-3-(5-methyl-2-furyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.826849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55552226
• LogD (pH = 7.4): 0.5886815
• Log P: 0.5891213
• 摩尔折射率: 101.3393 cm^3
• 极化性: 39.775047 Å^3

Provided by Chembridge

• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.21