methyl (1R,3S,3aR,6aS)-3-(5-ethylpyridin-2-yl)-5-methyl-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 523370
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC(C)C)c1ncc(cc1)CC
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cn1)CC
• InChI: InChI=1S/C20H27N3O4/c1-6-12-7-8-13(21-10-12)16-14-15(18(25)23(4)17(14)24)20(22-16,9-11(2)3)19(26)27-5/h7-8,10-11,14-16,22H,6,9H2,1-5H3/t14-,15-,16-,20-/m1/s1
• InChIKey: OIBFUOWWUIFJAA-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.644612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6791703
• LogD (pH = 7.4): 1.8766314
• Log P: 1.8798391
• 摩尔折射率: 98.3542 cm^3
• 极化性: 39.117363 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.33
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6