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

• ChemBase编号: 719710
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)C)CCN2Cc2cnccc2)C1
• Canonical SMILES: Cn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O2S/c1-20-6-5-19-17(20)11-22-8-7-21(10-14-3-2-4-18-9-14)15-12-25(23,24)13-16(15)22/h2-6,9,15-16H,7-8,10-13H2,1H3/t15-,16+/m1/s1
• InChIKey: LRAFQWIXXKRBJO-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5123162
• LogD (pH = 7.4): -0.7953631
• Log P: -0.7731737
• 摩尔折射率: 95.2272 cm^3
• 极化性: 38.10998 Å^3
• 极化表面积: 71.33 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: 6
• 质子供体: 0
• Log P: -0.8
• LOG S: 0.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4