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

• ChemBase编号: 587156
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)CCC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H26N2O3S2/c1-2-3-15-8-14(10-24-15)18(21)20-7-6-19(9-13-4-5-13)16-11-25(22,23)12-17(16)20/h8,10,13,16-17H,2-7,9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: ZLPQFHORIKJBOG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(5-propylthiophene-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(5-propylthiophene-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-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): 1.7199173
• LogD (pH = 7.4): 1.9894755
• Log P: 1.9942662
• 摩尔折射率: 99.1512 cm^3
• 极化性: 39.246254 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: 2.25
• LOG S: -3.91
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5