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

• ChemBase编号: 484861
• 分子式: C15H26N2O4S
• 平均质量: 330.44294
• 单一同位素质量: 330.16132832
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)O)CC/C=C(/CC)\C
• Canonical SMILES: CC/C(=C/CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O)/C
• InChI: InChI=1S/C15H26N2O4S/c1-3-12(2)5-4-6-16-7-8-17(9-15(18)19)14-11-22(20,21)10-13(14)16/h5,13-14H,3-4,6-11H2,1-2H3,(H,18,19)/b12-5+/t13-,14+/m0/s1
• InChIKey: LIKZYSCGRLFMPK-ODYZYYDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.382629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1921759
• LogD (pH = 7.4): -2.667443
• Log P: -2.188087
• 摩尔折射率: 85.5392 cm^3
• 极化性: 34.432644 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: 2.31
• LOG S: -5.65
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6