methyl (3aS,6aS)-2-methyl-5-[2-methyl-2-(morpholin-4-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase编号: 677471
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: [C@@]12([C@H](CN(C1)CC(N1CCOCC1)(C)C)CN(C2)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12CN(C[C@@H]2CN(C1)C)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H31N3O3/c1-16(2,20-5-7-23-8-6-20)11-19-10-14-9-18(3)12-17(14,13-19)15(21)22-4/h14H,5-13H2,1-4H3/t14-,17-/m0/s1
• InChIKey: LOPYOYOILJWCML-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.2981873
• LogD (pH = 7.4): -2.6828637
• Log P: 0.09022641
• 摩尔折射率: 90.5774 cm^3
• 极化性: 35.895756 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 1.32
• LOG S: -1.7
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5