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

• ChemBase编号: 653245
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC3CCCC3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NC1CCCC1
• InChI: InChI=1S/C14H23N3O5S/c18-13(19)7-16-5-6-17(12-9-23(21,22)8-11(12)16)14(20)15-10-3-1-2-4-10/h10-12H,1-9H2,(H,15,20)(H,18,19)/t11-,12+/m1/s1
• InChIKey: DFJDKLAKNYELTK-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.89025164
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4510927
• LogD (pH = 7.4): -4.586227
• Log P: -3.1792142
• 摩尔折射率: 81.3228 cm^3
• 极化性: 33.05674 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -4.41
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3