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

• ChemBase编号: 609861
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3nccc3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)CCn1cccn1
• InChI: InChI=1S/C18H23N5O3S/c24-18(4-9-22-8-1-5-20-22)23-11-10-21(12-15-2-6-19-7-3-15)16-13-27(25,26)14-17(16)23/h1-3,5-8,16-17H,4,9-14H2/t16-,17+/m1/s1
• InChIKey: DGLJHRAQYMZLIQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(1H-pyrazol-1-yl)propanoyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(pyrazol-1-yl)propanoyl]-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(1H-pyrazol-1-yl)propanoyl]-4-(4-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): -1.1794732
• LogD (pH = 7.4): -1.1106279
• Log P: -1.1096773
• 摩尔折射率: 110.809 cm^3
• 极化性: 39.74262 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -1.49
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5