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

• ChemBase编号: 846968
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-14(2)16-5-3-15(4-6-16)11-21-10-9-20(8-7-19(22)23)17-12-26(24,25)13-18(17)21/h3-6,14,17-18H,7-13H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
• InChIKey: ZJNHXWXQUOKCAQ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -1.0947474
• 摩尔折射率: 100.5678 cm^3
• 极化性: 40.482204 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
• Acid pKa: 0.8083663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1066489
• LogD (pH = 7.4): -1.6712387

Provided by Chembridge

• Log P: 1.49
• LOG S: -5.32
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1