(4aR,7aS)-1-(cyclopropylmethyl)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 718374
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC4CC4)CC2)CS(=O)(=O)C3)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C
• InChI: InChI=1S/C16H24N4O3S2/c1-10-14(24-16(17-2)18-10)15(21)20-6-5-19(7-11-3-4-11)12-8-25(22,23)9-13(12)20/h11-13H,3-9H2,1-2H3,(H,17,18)/t12-,13+/m1/s1
• InChIKey: MOAHVEGMOJIDJP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.834289
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40506747
• LogD (pH = 7.4): -0.244036
• Log P: -0.24154346
• 摩尔折射率: 97.1152 cm^3
• 极化性: 37.734562 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: -0.58
• LOG S: -2.82
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4