propyl (4aR,7aS)-4-(1-methyl-1H-pyrazole-4-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 760596
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C)CCN([C@@H]2C1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C15H22N4O5S/c1-3-6-24-15(21)19-5-4-18(12-9-25(22,23)10-13(12)19)14(20)11-7-16-17(2)8-11/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: GMLAWKCGGTYJTR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: propyl (4aR,7aS)-4-(1-methyl-1H-pyrazole-4-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: propyl (4aR,7aS)-4-(1-methylpyrazole-4-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: propyl (4aR*,7aS*)-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94838905
• LogD (pH = 7.4): -0.9483755
• Log P: -0.94837534
• 摩尔折射率: 99.9929 cm^3
• 极化性: 34.97008 Å^3
• 极化表面积: 101.81 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: -1.38
• LOG S: -2.03
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 4