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

• ChemBase编号: 854577
• 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]2N(C(=O)c3cc(c(cc3)OC)C)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C17H22N2O6S/c1-11-7-12(3-4-15(11)25-2)17(22)19-6-5-18(8-16(20)21)13-9-26(23,24)10-14(13)19/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,20,21)/t13-,14+/m1/s1
• InChIKey: GBRAWZOEXNLIBK-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.79529375
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.537277
• LogD (pH = 7.4): -3.6495001
• Log P: -2.228484
• 摩尔折射率: 93.5111 cm^3
• 极化性: 37.06521 Å^3
• 极化表面积: 104.22 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: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.81
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 4