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

• ChemBase编号: 706456
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(c2ccccc2)cccc1)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H22N2O5/c1-24-19(26)16-17(20(24)27)22(12-25,21(28)29-2)23-18(16)15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-11,16-18,23,25H,12H2,1-2H3/t16-,17-,18-,22-/m1/s1
• InChIKey: OOTJHAKFLCVADV-OZQHCQBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9128685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78384024
• LogD (pH = 7.4): 1.2415789
• Log P: 1.2520655
• 摩尔折射率: 104.3223 cm^3
• 极化性: 42.417583 Å^3
• 极化表面积: 95.94 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: 1.4
• LOG S: -3.27
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5