methyl (1R,3S,3aR,6aS)-3-(3-acetyl-2,4,6-trimethylphenyl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 822275
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H26N2O5/c1-9-8-10(2)14(11(3)13(9)12(4)24)17-15-16(19(26)23(6)18(15)25)21(5,22-17)20(27)28-7/h8,15-17,22H,1-7H3/t15-,16-,17-,21-/m1/s1
• InChIKey: SBHOCPIPYIHJCU-BZLDKRAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.167752
• LogD (pH = 7.4): 1.7344943
• Log P: 1.7496618
• 摩尔折射率: 103.1688 cm^3
• 极化性: 39.925987 Å^3
• 极化表面积: 92.78 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.59
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4