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

• ChemBase编号: 483941
• 分子式: C15H22N4O3S2
• 平均质量: 370.49018
• 单一同位素质量: 370.11333258
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(sc3)NC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C15H22N4O3S2/c1-16-15-17-11(7-23-15)14(20)19-5-4-18(6-10-2-3-10)12-8-24(21,22)9-13(12)19/h7,10,12-13H,2-6,8-9H2,1H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: XJFGUNRZWWZNCX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.207077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34660468
• LogD (pH = 7.4): -0.12324319
• Log P: -0.11950272
• 摩尔折射率: 92.3676 cm^3
• 极化性: 35.98354 Å^3
• 极化表面积: 82.61 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: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.32
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4