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

• ChemBase编号: 694391
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: [C@]12(C(=O)N(Cc3n(cnn3)CC)C)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: CCn1cnnc1CN(C(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1)C
• InChI: InChI=1S/C17H26N6O2/c1-3-22-11-19-20-14(22)8-21(2)16(25)17-9-18-6-13(17)7-23(10-17)15(24)12-4-5-12/h11-13,18H,3-10H2,1-2H3/t13-,17-/m1/s1
• InChIKey: FQZJQDLMCVLPAQ-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2232113
• LogD (pH = 7.4): -4.8176985
• Log P: -1.9897094
• 摩尔折射率: 94.4049 cm^3
• 极化性: 35.614624 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5