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

• ChemBase编号: 680075
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nocc3)CCN([C@@H]2C1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCCc1ccccc1)c1nocc1
• InChI: InChI=1S/C19H23N3O4S/c23-19(16-8-12-26-20-16)22-11-10-21(17-13-27(24,25)14-18(17)22)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,12,17-18H,4,7,9-11,13-14H2/t17-,18+/m1/s1
• InChIKey: KMFMONBBVGQMRL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-(3-phenylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-(3-phenylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-isoxazolylcarbonyl)-4-(3-phenylpropyl)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): 0.90106344
• LogD (pH = 7.4): 1.1030555
• Log P: 1.1063474
• 摩尔折射率: 100.9607 cm^3
• 极化性: 39.542496 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.42
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5