(4aS,7aR)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 501399
• 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)c3[nH]nc(c3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H21N5O3S/c1-12-7-14(20-19-12)17(23)22-6-5-21(9-13-3-2-4-18-8-13)15-10-26(24,25)11-16(15)22/h2-4,7-8,15-16H,5-6,9-11H2,1H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: TWNAYTCRCVNATB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methyl-2H-pyrazole-3-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 9.840063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2736758
• LogD (pH = 7.4): -1.2413788
• Log P: -1.2393953
• 摩尔折射率: 96.5342 cm^3
• 极化性: 37.631477 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -1.82
• LOG S: -0.39
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3