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

• ChemBase编号: 704074
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nn(cc3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H21N5O3S/c1-20-6-4-14(19-20)17(23)22-8-7-21(10-13-3-2-5-18-9-13)15-11-26(24,25)12-16(15)22/h2-6,9,15-16H,7-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: SIOKVHKZJWYIAG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylpyrazole-3-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): -0.81113815
• LogD (pH = 7.4): -0.7816296
• Log P: -0.78124017
• 摩尔折射率: 106.9092 cm^3
• 极化性: 37.63339 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: -2.43
• LOG S: 0.13
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3