(3aR,6aR)-2-cyclopropanecarbonyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 734187
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: [C@]12(C(=O)NC(CN3CCOCC3)(C)C)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NC(CN1CCOCC1)(C)C)C1CC1
• InChI: InChI=1S/C19H32N4O3/c1-18(2,12-22-5-7-26-8-6-22)21-17(25)19-11-20-9-15(19)10-23(13-19)16(24)14-3-4-14/h14-15,20H,3-13H2,1-2H3,(H,21,25)/t15-,19-/m1/s1
• InChIKey: JGFDJLPCRFIGIV-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-(1,1-dimethyl-2-morpholin-4-ylethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.476335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4075766
• LogD (pH = 7.4): -3.9115417
• Log P: -1.0152916
• 摩尔折射率: 98.9029 cm^3
• 极化性: 38.993866 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.37
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5