2-(3-{[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 833066
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(OCC(=O)N)ccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C18H27N3O4S/c1-2-6-20-7-8-21(17-13-26(23,24)12-16(17)20)10-14-4-3-5-15(9-14)25-11-18(19)22/h3-5,9,16-17H,2,6-8,10-13H2,1H3,(H2,19,22)/t16-,17+/m1/s1
• InChIKey: SKSLXLRBCVQALW-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1966429
• LogD (pH = 7.4): -0.12944528
• Log P: -0.06564711
• 摩尔折射率: 99.2356 cm^3
• 极化性: 40.10144 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.25
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7