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

• ChemBase编号: 575321
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C18H26N2O4S/c1-2-14-5-3-4-6-15(14)11-20-10-9-19(8-7-18(21)22)16-12-25(23,24)13-17(16)20/h3-6,16-17H,2,7-13H2,1H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: ADHUSZDGKWJHRM-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3383548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4204566
• LogD (pH = 7.4): -1.9255512
• Log P: -1.4133861
• 摩尔折射率: 96.0192 cm^3
• 极化性: 38.64645 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.92
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6