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

• ChemBase编号: 679779
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccccc1)[C@H](N[C@]2(C(=O)OC)CC)c1nc(ccc1)C
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1cccc(n1)C
• InChI: InChI=1S/C22H23N3O4/c1-4-22(21(28)29-3)17-16(18(24-22)15-12-8-9-13(2)23-15)19(26)25(20(17)27)14-10-6-5-7-11-14/h5-12,16-18,24H,4H2,1-3H3/t16-,17-,18-,22-/m1/s1
• InChIKey: SFMUHMWTXFWPNB-OZQHCQBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.850393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7885296
• LogD (pH = 7.4): 1.9765719
• Log P: 1.9795898
• 摩尔折射率: 103.9315 cm^3
• 极化性: 41.315258 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 1.49
• LOG S: -2.04
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5