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

• ChemBase编号: 364005
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H25N5OS/c1-11-13(19-10-18-11)7-22-4-3-17-14(21)15-8-16-5-12(15)6-20(2)9-15/h10,12,16H,3-9H2,1-2H3,(H,17,21)(H,18,19)/t12-,15-/m1/s1
• InChIKey: FYIFVWFFPUFCMP-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141397
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -7.7384276
• LogD (pH = 7.4): -4.9788566
• Log P: -1.3292198
• 摩尔折射率: 90.4474 cm^3
• 极化性: 35.036255 Å^3
• 极化表面积: 73.05 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: 4
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.36
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6