(4aS,7aR)-1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 713456
• 分子式: C16H19ClN4O3S
• 平均质量: 382.86506
• 单一同位素质量: 382.08663917
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C16H19ClN4O3S/c1-10-15(21-7-11(17)3-4-14(21)18-10)16(22)20-6-5-19(2)12-8-25(23,24)9-13(12)20/h3-4,7,12-13H,5-6,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: RYMBGOXLAVUFEZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79761255
• LogD (pH = 7.4): -0.661968
• Log P: -0.6600317
• 摩尔折射率: 95.0743 cm^3
• 极化性: 37.014805 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.53
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1