(4aS,7aR)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 436921
• 分子式: C15H19ClF2N2O3S
• 平均质量: 380.8377664
• 单一同位素质量: 380.0772976
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c(c(cc1)F)Cl)F)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C15H19ClF2N2O3S/c16-14-11(17)2-1-10(15(14)18)7-20-4-3-19(5-6-21)12-8-24(22,23)9-13(12)20/h1-2,12-13,21H,3-9H2/t12-,13+/m1/s1
• InChIKey: NIIBBPRRWFNENV-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3605281
• LogD (pH = 7.4): 0.7334009
• Log P: 0.74099964
• 摩尔折射率: 87.1229 cm^3
• 极化性: 34.753525 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4