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

• ChemBase编号: 651838
• 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)c3cn(nc3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H21N5O3S/c1-20-10-14(8-19-20)17(23)22-6-5-21(9-13-3-2-4-18-7-13)15-11-26(24,25)12-16(15)22/h2-4,7-8,10,15-16H,5-6,9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: BHQJDRRAHOGKGP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrazole-4-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-4-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-4-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): -1.2000417
• LogD (pH = 7.4): -1.1675212
• Log P: -1.1670905
• 摩尔折射率: 107.2812 cm^3
• 极化性: 37.62941 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: -1.81
• LOG S: -0.4
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3