(4aR,7aS)-1-benzyl-4-(dimethyl-1,3-oxazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 641218
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC2)Cc2ccccc2)CS(=O)(=O)C3)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-18(26-14(2)20-13)19(23)22-9-8-21(10-15-6-4-3-5-7-15)16-11-27(24,25)12-17(16)22/h3-7,16-17H,8-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: XLOYIUXLBYWTKJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(dimethyl-1,3-oxazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(dimethyl-1,3-oxazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]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): -0.31860903
• LogD (pH = 7.4): -0.26172632
• Log P: -0.2609507
• 摩尔折射率: 100.1538 cm^3
• 极化性: 39.461315 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: -0.64
• LOG S: -2.8
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3