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

• ChemBase编号: 648056
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)nc(oc1C)C
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-5-17-6-7-18(13-9-23(20,21)8-12(13)17)15(19)14-10(2)22-11(3)16-14/h12-13H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: LLKHSAHFBNRXFL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(dimethyl-1,3-oxazole-4-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(dimethyl-1,3-oxazole-4-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,5-dimethyl-1,3-oxazol-4-yl)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): -0.7240082
• LogD (pH = 7.4): -0.5743378
• Log P: -0.57205313
• 摩尔折射率: 85.1225 cm^3
• 极化性: 33.606415 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: -1.19
• LOG S: -1.98
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3