(4aS,7aR)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 490920
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc(cc3C)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H25N5O3S/c1-14-8-15(2)24(21-14)11-19(25)23-7-6-22(10-16-4-3-5-20-9-16)17-12-28(26,27)13-18(17)23/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: YWCZQWKACAKRDC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)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): -1.0606635
• LogD (pH = 7.4): -1.0163505
• Log P: -1.0157586
• 摩尔折射率: 115.8508 cm^3
• 极化性: 41.422012 Å^3
• 极化表面积: 88.4 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: 0.1
• LOG S: -2.24
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4