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

• ChemBase编号: 718906
• 分子式: C15H25N3O5S
• 平均质量: 359.4411
• 单一同位素质量: 359.15149192
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC3CCCC3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NC1CCCC1
• InChI: InChI=1S/C15H25N3O5S/c19-14(20)5-6-17-7-8-18(13-10-24(22,23)9-12(13)17)15(21)16-11-3-1-2-4-11/h11-13H,1-10H2,(H,16,21)(H,19,20)/t12-,13+/m1/s1
• InChIKey: KOEZAZLQMIJLLH-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.43
• 极化表面积: 107.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.9011316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.208562
• LogD (pH = 7.4): -4.356554
• Log P: -2.9482753
• 摩尔折射率: 86.0222 cm^3
• 极化性: 34.879185 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4