methyl 3-(4-{[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 525913
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cn(nc1)CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H24N4O4S/c1-17-5-6-18(14-11-24(21,22)10-13(14)17)8-12-7-16-19(9-12)4-3-15(20)23-2/h7,9,13-14H,3-6,8,10-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: SFGOXBHUOBUQRY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[(4aS,7aR)-4-methyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7786654
• LogD (pH = 7.4): -1.1860536
• Log P: -1.1695968
• 摩尔折射率: 100.0495 cm^3
• 极化性: 35.84175 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.43
• LOG S: 0.43
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6