(3aR,6aR)-2-(2-methoxyacetyl)-N-methyl-N-(pyrazin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 454165
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: [C@]12(C(=O)N(Cc3nccnc3)C)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C16H23N5O3/c1-20(8-13-6-17-3-4-19-13)15(23)16-10-18-5-12(16)7-21(11-16)14(22)9-24-2/h3-4,6,12,18H,5,7-11H2,1-2H3/t12-,16-/m1/s1
• InChIKey: QWOAZYFSRHZIPS-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methoxyacetyl)-N-methyl-N-(pyrazin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-(2-methoxyacetyl)-N-methyl-N-(pyrazin-2-ylmethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(methoxyacetyl)-N-methyl-N-(pyrazin-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 19.823528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.1056147
• LogD (pH = 7.4): -5.7002163
• Log P: -2.8722289
• 摩尔折射率: 86.4798 cm^3
• 极化性: 33.86897 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.24
• LOG S: -3.14
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5