(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 437756
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: C1(C(C1(C)C)(C)C)C(=O)N1[C@@H]2[C@H](N(Cc3c(nc[nH]3)C)CC1)CS(=O)(=O)C2
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C19H30N4O3S/c1-12-13(21-11-20-12)8-22-6-7-23(15-10-27(25,26)9-14(15)22)17(24)16-18(2,3)19(16,4)5/h11,14-16H,6-10H2,1-5H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: BHWWYBCDSMYELC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.108154
• LogD (pH = 7.4): -0.38965678
• Log P: -0.34462264
• 摩尔折射率: 102.7346 cm^3
• 极化性: 41.28778 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.02
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3