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

• ChemBase编号: 837699
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: [C@]12(C(=O)N(Cc3cn(nc3)CC)C)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C17H27N5O3/c1-4-22-8-13(5-19-22)7-20(2)16(24)17-11-18-6-14(17)9-21(12-17)15(23)10-25-3/h5,8,14,18H,4,6-7,9-12H2,1-3H3/t14-,17-/m1/s1
• InChIKey: QPUUBDWTMKLKOK-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.823528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.967146
• LogD (pH = 7.4): -4.5616765
• Log P: -1.7336879
• 摩尔折射率: 104.9678 cm^3
• 极化性: 36.063427 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.89
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6