(4aR,7aS)-1-methyl-4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 766640
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(c(=O)n(c(cc1C)C)C)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)cc(n(c1=O)C)C
• InChI: InChI=1S/C16H23N3O4S/c1-10-7-11(2)18(4)15(20)14(10)16(21)19-6-5-17(3)12-8-24(22,23)9-13(12)19/h7,12-13H,5-6,8-9H2,1-4H3/t12-,13+/m1/s1
• InChIKey: ROBYDMFAQVIKRD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1,4,6-trimethyl-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5767316
• LogD (pH = 7.4): -1.4610583
• Log P: -1.4593649
• 摩尔折射率: 91.7253 cm^3
• 极化性: 35.71189 Å^3
• 极化表面积: 78.0 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: -0.7
• LOG S: -2.49
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 1