(4aS,7aR)-1-[(3-methylphenyl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 493717
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H23N3O3S/c1-15-5-4-6-16(11-15)12-22-9-10-23(19-14-27(25,26)13-18(19)22)20(24)17-7-2-3-8-21-17/h2-8,11,18-19H,9-10,12-14H2,1H3/t18-,19+/m0/s1
• InChIKey: MBRSTZYIQFDRIV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-methylphenyl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-methylphenyl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methylbenzyl)-4-(2-pyridinylcarbonyl)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): 1.1967094
• LogD (pH = 7.4): 1.3027865
• Log P: 1.3043212
• 摩尔折射率: 103.047 cm^3
• 极化性: 40.768127 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.77
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3