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

• ChemBase编号: 747497
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1[nH]nc(c1)C)C1CC1
• InChI: InChI=1S/C16H23N5O2/c1-10-4-13(20-19-10)6-18-15(23)16-8-17-5-12(16)7-21(9-16)14(22)11-2-3-11/h4,11-12,17H,2-3,5-9H2,1H3,(H,18,23)(H,19,20)/t12-,16-/m1/s1
• InChIKey: UETRREVMSYXOCV-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-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: 13.981638
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.66713
• LogD (pH = 7.4): -4.2607656
• Log P: -1.4325589
• 摩尔折射率: 85.5213 cm^3
• 极化性: 32.790516 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 0.51
• LOG S: -1.95
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4