methyl (1R,3S,3aR,6aS)-5-methyl-3-[3-methyl-4-(pyrrolidin-1-yl)phenyl]-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 319821
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@H]2C(=O)OC)c1cc(c(N2CCCC2)cc1)C
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1)C)N1CCCC1
• InChI: InChI=1S/C20H25N3O4/c1-11-10-12(6-7-13(11)23-8-4-5-9-23)16-14-15(17(21-16)20(26)27-3)19(25)22(2)18(14)24/h6-7,10,14-17,21H,4-5,8-9H2,1-3H3/t14-,15+,16-,17-/m1/s1
• InChIKey: QLRUWCRXRBFCRB-YYIAUSFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-5-methyl-3-[3-methyl-4-(pyrrolidin-1-yl)phenyl]-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-5-methyl-3-[3-methyl-4-(pyrrolidin-1-yl)phenyl]-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-5-methyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.085797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4692741
• LogD (pH = 7.4): 1.2248594
• Log P: 1.2462469
• 摩尔折射率: 99.9399 cm^3
• 极化性: 38.58833 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.43
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4