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

• ChemBase编号: 670310
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1c(C)cccc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1C
• InChI: InChI=1S/C17H24N2O4S/c1-13-4-2-3-5-14(13)10-19-9-8-18(7-6-17(20)21)15-11-24(22,23)12-16(15)19/h2-5,15-16H,6-12H2,1H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: BZPBXNQMPTUKRB-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3290436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8610414
• LogD (pH = 7.4): -2.3741732
• Log P: -1.853414
• 摩尔折射率: 91.4182 cm^3
• 极化性: 36.81131 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -4.36
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5