(4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 657730
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3onc(c3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)Cc1onc(c1)C
• InChI: InChI=1S/C18H22N4O4S/c1-13-7-15(26-20-13)8-18(23)22-6-5-21(10-14-3-2-4-19-9-14)16-11-27(24,25)12-17(16)22/h2-4,7,9,16-17H,5-6,8,10-12H2,1H3/t16-,17+/m1/s1
• InChIKey: ZKPZLKWRGPJAKO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-5-isoxazolyl)acetyl]-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2378882
• LogD (pH = 7.4): -1.1993821
• Log P: -1.1988685
• 摩尔折射率: 98.3402 cm^3
• 极化性: 38.87016 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.88
• LOG S: -1.3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4