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

• ChemBase编号: 834068
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1c(nc[nH]1)C)CCCc1ccccc1
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2S/c1-16-18(22-15-21-16)12-24-11-10-23(19-13-27(25,26)14-20(19)24)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,15,19-20H,5,8-14H2,1H3,(H,21,22)/t19-,20+/m0/s1
• InChIKey: XTJUIZWLVLHMNU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(3-phenylpropyl)-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-(3-phenylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(3-phenylpropyl)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): -0.79084176
• LogD (pH = 7.4): 0.82664454
• Log P: 0.93225735
• 摩尔折射率: 106.9854 cm^3
• 极化性: 42.608448 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.94
• LOG S: -1.83
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6