propyl (4aR,7aS)-4-(2-methylpyrimidine-5-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 321377
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)C)CCN([C@@H]2C1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C16H22N4O5S/c1-3-6-25-16(22)20-5-4-19(13-9-26(23,24)10-14(13)20)15(21)12-7-17-11(2)18-8-12/h7-8,13-14H,3-6,9-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: SSYMURHAOZKNMO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: propyl (4aR,7aS)-4-(2-methylpyrimidine-5-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: propyl (4aR,7aS)-4-(2-methylpyrimidine-5-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: propyl (4aR*,7aS*)-4-[(2-methyl-5-pyrimidinyl)carbonyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.772058
• LogD (pH = 7.4): -0.77203995
• Log P: -0.7720397
• 摩尔折射率: 92.3782 cm^3
• 极化性: 36.35735 Å^3
• 极化表面积: 109.77 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: 7
• 质子供体: 0
• Log P: -1.48
• LOG S: -2.03
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 4