(4aS,7aR)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 558416
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(cc1)OCCO)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C18H28N2O4S/c1-2-7-19-8-9-20(18-14-25(22,23)13-17(18)19)12-15-3-5-16(6-4-15)24-11-10-21/h3-6,17-18,21H,2,7-14H2,1H3/t17-,18+/m1/s1
• InChIKey: DHMSBAMXLHXVPU-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5822393
• LogD (pH = 7.4): 0.5057013
• Log P: 0.5732102
• 摩尔折射率: 97.6211 cm^3
• 极化性: 39.499203 Å^3
• 极化表面积: 70.08 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: 0.35
• LOG S: -1.18
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7