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

• ChemBase编号: 762992
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc4c(cc3)cccc4)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N3O4S/c22-18(23)10-21-8-7-20(16-11-26(24,25)12-17(16)21)9-14-6-5-13-3-1-2-4-15(13)19-14/h1-6,16-17H,7-12H2,(H,22,23)/t16-,17+/m0/s1
• InChIKey: RRMGHGGEFGNDOY-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.89438796
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2488854
• LogD (pH = 7.4): -2.959993
• Log P: -2.2288587
• 摩尔折射率: 95.0767 cm^3
• 极化性: 39.797592 Å^3
• 极化表面积: 90.81 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: 0.41
• LOG S: -4.36
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4