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

• ChemBase编号: 397171
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(ccc3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-7-18-8-9-19(15-11-23(21,22)10-14(15)18)16(20)13-6-4-5-12(2)17-13/h4-6,14-15H,3,7-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: OEAMTFCCKDGRFC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(6-methylpyridine-2-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(6-methylpyridine-2-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-methyl-2-pyridinyl)carbonyl]-4-propyloctahydrothieno[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): -0.12168709
• LogD (pH = 7.4): 0.07396428
• Log P: 0.07712718
• 摩尔折射率: 87.2573 cm^3
• 极化性: 34.885307 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: 0.35
• LOG S: -3.27
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3