(4aS,7aR)-1-[(8-chloroquinolin-2-yl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 666778
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c(Cl)cccc2cc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H20ClN3O2S/c1-20-7-8-21(16-11-24(22,23)10-15(16)20)9-13-6-5-12-3-2-4-14(18)17(12)19-13/h2-6,15-16H,7-11H2,1H3/t15-,16+/m1/s1
• InChIKey: DTXPPCWUXOUEPS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(8-chloroquinolin-2-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(8-chloroquinolin-2-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 8-chloro-2-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8841967
• LogD (pH = 7.4): 1.3731301
• Log P: 1.3848243
• 摩尔折射率: 93.7969 cm^3
• 极化性: 39.326 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2