(4aS,7aR)-1-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 858476
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(ccs3)C)CCN2Cc2ccncc2)C1
• Canonical SMILES: Cc1ccsc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C18H23N3O2S2/c1-14-4-9-24-18(14)11-21-8-7-20(10-15-2-5-19-6-3-15)16-12-25(22,23)13-17(16)21/h2-6,9,16-17H,7-8,10-13H2,1H3/t16-,17+/m1/s1
• InChIKey: LBRGBEWJMAMQGY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-2-thienyl)methyl]-4-(4-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51700085
• LogD (pH = 7.4): 1.4339527
• Log P: 1.4747566
• 摩尔折射率: 99.9798 cm^3
• 极化性: 39.93875 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.15
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4