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

• ChemBase编号: 725210
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)NCCc1nncn1C
• InChI: InChI=1S/C19H26N6O/c1-24-14-22-23-17(24)7-8-21-18(26)19-12-20-9-16(19)11-25(13-19)10-15-5-3-2-4-6-15/h2-6,14,16,20H,7-13H2,1H3,(H,21,26)/t16-,19-/m1/s1
• InChIKey: UBCLBHWPMGMHIR-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.505795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.3176775
• LogD (pH = 7.4): -4.2804947
• Log P: -0.6153981
• 摩尔折射率: 102.4012 cm^3
• 极化性: 38.835648 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6