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

• ChemBase编号: 607287
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: [C@]12(C(=O)NC(CN3CCOCC3)(C)C)CN(c3ncccn3)C[C@H]1CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)c1ncccn1)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H30N6O2/c1-18(2,13-24-6-8-27-9-7-24)23-16(26)19-12-20-10-15(19)11-25(14-19)17-21-4-3-5-22-17/h3-5,15,20H,6-14H2,1-2H3,(H,23,26)/t15-,19-/m1/s1
• InChIKey: XYDRQKNQPJNLHC-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138385
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.769005
• LogD (pH = 7.4): -3.2404928
• Log P: -0.37558627
• 摩尔折射率: 104.3413 cm^3
• 极化性: 40.086315 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5