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

• ChemBase编号: 485979
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: [C@]12(C(=O)N(Cc3nc(c[nH]3)C)C)CN(c3ncccn3)C[C@H]1CNC2
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)[C@]12CNC[C@@H]2CN(C1)c1ncccn1)C
• InChI: InChI=1S/C17H23N7O/c1-12-6-21-14(22-12)9-23(2)15(25)17-10-18-7-13(17)8-24(11-17)16-19-4-3-5-20-16/h3-6,13,18H,7-11H2,1-2H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: YGRMPTXCFKNTTQ-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9996605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7016616
• LogD (pH = 7.4): -3.6545165
• Log P: -0.83866626
• 摩尔折射率: 94.5733 cm^3
• 极化性: 35.72616 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.37
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4