(3aR,6aR)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 465064
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H23N5O2/c1-10-18-12(5-13(21)19-10)3-4-17-14(22)15-8-16-6-11(15)7-20(2)9-15/h5,11,16H,3-4,6-9H2,1-2H3,(H,17,22)(H,18,19,21)/t11-,15-/m1/s1
• InChIKey: RHDLTAMGGJZZEA-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354022
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.201265
• LogD (pH = 7.4): -4.0431147
• Log P: -0.43691343
• 摩尔折射率: 83.4548 cm^3
• 极化性: 32.15054 Å^3
• 极化表面积: 90.38 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: 6
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.02
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4