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

• ChemBase编号: 328957
• 分子式: C14H19ClN2O4S2
• 平均质量: 378.89466
• 单一同位素质量: 378.04747678
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C14H19ClN2O4S2/c1-22(18,19)17-6-5-16(8-11-3-2-4-12(15)7-11)13-9-23(20,21)10-14(13)17/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: VGZJEXRDFZZJCO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-chlorophenyl)methyl]-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-chlorophenyl)methyl]-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-chlorobenzyl)-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14224948
• LogD (pH = 7.4): -0.13249487
• Log P: -0.13236907
• 摩尔折射率: 88.27 cm^3
• 极化性: 36.589855 Å^3
• 极化表面积: 74.76 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: 1.28
• LOG S: -2.05
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2