methyl (3aS,6aS)-2-acetyl-5-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase编号: 379481
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: [C@@]12([C@H](CN(C(=O)C(=O)c3n(ccc3)C)C1)CN(C2)C(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)C(=O)c1cccn1C)C(=O)C
• InChI: InChI=1S/C17H21N3O5/c1-11(21)19-7-12-8-20(10-17(12,9-19)16(24)25-3)15(23)14(22)13-5-4-6-18(13)2/h4-6,12H,7-10H2,1-3H3/t12-,17-/m0/s1
• InChIKey: MXISIDKWGMFEBR-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3aS,6aS)-2-acetyl-5-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC传统名: methyl (3aS,6aS)-2-acetyl-5-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
• 别名: methyl (3aS*,6aS*)-2-acetyl-5-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0158863
• LogD (pH = 7.4): -1.0158862
• Log P: -1.0158862
• 摩尔折射率: 88.1142 cm^3
• 极化性: 33.79699 Å^3
• 极化表面积: 88.92 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: 0
• Log P: 0.94
• LOG S: -2.54
• 极化表面积: 88.92 Å^2
• 可自由旋转的化学键: 4