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

• ChemBase编号: 538043
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(ccc3)CCN)CCN2CC(=O)O)C1
• Canonical SMILES: NCCc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C17H25N3O4S/c18-5-4-13-2-1-3-14(8-13)9-19-6-7-20(10-17(21)22)16-12-25(23,24)11-15(16)19/h1-3,8,15-16H,4-7,9-12,18H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: DRKTZEIAKGWUIA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.8876266
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.054448
• LogD (pH = 7.4): -2.909304
• Log P: -2.8563287
• 摩尔折射率: 94.906 cm^3
• 极化性: 38.3386 Å^3
• 极化表面积: 103.94 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: 7
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.76
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 6