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

• ChemBase编号: 489335
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1CNC2)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C15H23N5O3/c1-10-3-12(19-18-10)5-17-14(22)15-8-16-4-11(15)6-20(9-15)13(21)7-23-2/h3,11,16H,4-9H2,1-2H3,(H,17,22)(H,18,19)/t11-,15-/m1/s1
• InChIKey: OWZKAQYAXXSEKV-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940003
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.6210475
• LogD (pH = 7.4): -5.214681
• Log P: -2.3864768
• 摩尔折射率: 84.5755 cm^3
• 极化性: 32.402283 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 0.48
• LOG S: -1.96
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5