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

• ChemBase编号: 560078
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc2c(nc1)cccc2
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3O4/c1-4-20(19(26)27-3)15-14(17(24)23(2)18(15)25)16(22-20)12-9-11-7-5-6-8-13(11)21-10-12/h5-10,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: KOTBQZRMJQDSAZ-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7361854
• LogD (pH = 7.4): 1.316122
• Log P: 1.3319272
• 摩尔折射率: 96.0877 cm^3
• 极化性: 39.311577 Å^3
• 极化表面积: 88.6 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: 1.42
• LOG S: -3.1
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4