2-[(4aR,7aS)-6,6-dioxo-4-(3-phenoxypropyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 647563
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)O)CCCOc1ccccc1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCOc1ccccc1
• InChI: InChI=1S/C17H24N2O5S/c20-17(21)11-19-9-8-18(15-12-25(22,23)13-16(15)19)7-4-10-24-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: IGGUVINGIUODRN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(3-phenoxypropyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-6,6-dioxo-4-(3-phenoxypropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-6,6-dioxido-4-(3-phenoxypropyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: -0.8695611
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5525713
• LogD (pH = 7.4): -3.1221485
• Log P: -2.5397713
• 摩尔折射率: 92.4826 cm^3
• 极化性: 37.595352 Å^3
• 极化表面积: 87.15 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: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.97
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7