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

• ChemBase编号: 657176
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc4c(OCCO4)cc3)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H22N2O6S/c20-17(21)9-19-4-3-18(13-10-26(22,23)11-14(13)19)8-12-1-2-15-16(7-12)25-6-5-24-15/h1-2,7,13-14H,3-6,8-11H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: LROILGJSWBERAP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3090444
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.0396104
• LogD (pH = 7.4): -3.661052
• Log P: -3.0177372
• 摩尔折射率: 92.635 cm^3
• 极化性: 37.593285 Å^3
• 极化表面积: 96.38 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: 8
• 质子供体: 1
• Log P: 0.21
• LOG S: -4.24
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4