(4aR,7aS)-1-ethyl-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 499485
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C17H20N4O4S/c1-2-19-7-8-20(14-11-26(24,25)10-13(14)19)16(22)12-9-18-15-5-3-4-6-21(15)17(12)23/h3-6,9,13-14H,2,7-8,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: JRFZYOVGLTVCJD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4353693
• LogD (pH = 7.4): -1.2533554
• Log P: -1.2504627
• 摩尔折射率: 96.3599 cm^3
• 极化性: 37.32748 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.47
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 2