(4aS,7aR)-1-(morpholine-4-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 345519
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCOCC3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H24N4O4S/c22-17(19-6-8-25-9-7-19)21-5-4-20(11-14-2-1-3-18-10-14)15-12-26(23,24)13-16(15)21/h1-3,10,15-16H,4-9,11-13H2/t15-,16+/m1/s1
• InChIKey: IQRQTSCGJDRKIR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(morpholine-4-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(morpholine-4-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-morpholinylcarbonyl)-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5955158
• LogD (pH = 7.4): -1.5543693
• Log P: -1.5538188
• 摩尔折射率: 95.2519 cm^3
• 极化性: 38.154995 Å^3
• 极化表面积: 83.05 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: -0.99
• LOG S: -1.14
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 2