(4aR,7aS)-1-(cyclopropylmethyl)-4-[(7-hydroxyquinolin-3-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 748608
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc4c(nc3)cc(cc4)O)CCN2CC2CC2)C1
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C20H25N3O3S/c24-17-4-3-16-7-15(9-21-18(16)8-17)11-23-6-5-22(10-14-1-2-14)19-12-27(25,26)13-20(19)23/h3-4,7-9,14,19-20,24H,1-2,5-6,10-13H2/t19-,20+/m1/s1
• InChIKey: LZZNNNKXIZHFLJ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(7-hydroxyquinolin-3-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(7-hydroxyquinolin-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-7-quinolinol

理论计算性质

JChem

• Acid pKa: 8.77888
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.02837741
• LogD (pH = 7.4): 1.0834615
• Log P: 1.1763197
• 摩尔折射率: 103.4372 cm^3
• 极化性: 42.835587 Å^3
• 极化表面积: 73.74 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4