(3aR,6aR)-2-acetyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 467927
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C17H25N5O2/c1-12-7-18-4-3-15(12)20-5-6-21-16(24)17-10-19-8-14(17)9-22(11-17)13(2)23/h3-4,7,14,19H,5-6,8-11H2,1-2H3,(H,18,20)(H,21,24)/t14-,17-/m1/s1
• InChIKey: ZFHIGCDMKXKELI-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-acetyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-acetyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4527025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.940109
• LogD (pH = 7.4): -5.482552
• Log P: -1.7221355
• 摩尔折射率: 92.5202 cm^3
• 极化性: 35.093136 Å^3
• 极化表面积: 86.36 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: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.33
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5