(4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 474324
• 分子式: C15H20ClN3O3S
• 平均质量: 357.8556
• 单一同位素质量: 357.0913902
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(cc3)Cl)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C15H20ClN3O3S/c1-2-5-18-6-7-19(14-10-23(21,22)9-13(14)18)15(20)12-4-3-11(16)8-17-12/h3-4,8,13-14H,2,5-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: BBPRJHQANRSRIE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-chloro-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): 0.36041278
• LogD (pH = 7.4): 0.5468227
• Log P: 0.5498017
• 摩尔折射率: 87.4706 cm^3
• 极化性: 35.063145 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: 0.9
• LOG S: -2.58
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3