(3aR,6aR)-2-acetyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 448133
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)[C@]23CNC[C@@H]3CN(C2)C(=O)C)nnc1C
• InChI: InChI=1S/C16H26N6O2S/c1-4-22-11(2)19-20-15(22)25-6-5-18-14(24)16-9-17-7-13(16)8-21(10-16)12(3)23/h13,17H,4-10H2,1-3H3,(H,18,24)/t13-,16-/m1/s1
• InChIKey: FXLNGABMSXOULS-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-acetyl-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-acetyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.297801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0470967
• LogD (pH = 7.4): -4.641471
• Log P: -1.8132539
• 摩尔折射率: 99.1345 cm^3
• 极化性: 37.500427 Å^3
• 极化表面积: 92.15 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: -0.25
• LOG S: -2.97
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6