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

• ChemBase编号: 568572
• 分子式: C18H28N2O3S2
• 平均质量: 384.55652
• 单一同位素质量: 384.15413477
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)CCC)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H28N2O3S2/c1-4-5-15-8-14(10-24-15)18(21)20-7-6-19(9-13(2)3)16-11-25(22,23)12-17(16)20/h8,10,13,16-17H,4-7,9,11-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: PRSDCMVYGXOILR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-(5-propylthiophene-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-(5-propylthiophene-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(5-propyl-3-thienyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1039155
• LogD (pH = 7.4): 2.4511554
• Log P: 2.457992
• 摩尔折射率: 100.9534 cm^3
• 极化性: 39.963985 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.36
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5