(3aR,6aR)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 630653
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: [C@@]12(CN(c3ncccn3)C[C@H]1CNC2)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)[C@]12CNC[C@@H]2CN(C1)c1ncccn1
• InChI: InChI=1S/C17H23N7O/c1-2-23-12-19-7-14(23)8-22-15(25)17-10-18-6-13(17)9-24(11-17)16-20-4-3-5-21-16/h3-5,7,12-13,18H,2,6,8-11H2,1H3,(H,22,25)/t13-,17-/m1/s1
• InChIKey: QKGIXMYUAHLXRK-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-2-(pyrimidin-2-yl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.831358
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4770403
• LogD (pH = 7.4): -3.596048
• Log P: -0.7663938
• 摩尔折射率: 95.2809 cm^3
• 极化性: 35.720345 Å^3
• 极化表面积: 87.97 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: 0.49
• LOG S: -2.11
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5