(4aR,7aS)-1-(pyrimidin-2-yl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 543209
• 分子式: C18H21N5O4S
• 平均质量: 403.45544
• 单一同位素质量: 403.13142518
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(c4ncccn4)CC2)CS(=O)(=O)C3)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C18H21N5O4S/c24-17(16-12-4-1-2-5-15(12)27-21-16)22-8-9-23(18-19-6-3-7-20-18)14-11-28(25,26)10-13(14)22/h3,6-7,13-14H,1-2,4-5,8-11H2/t13-,14+/m0/s1
• InChIKey: HKVJCEOJPXOJNC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pyrimidin-2-yl-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5095722
• LogD (pH = 7.4): 0.5113653
• Log P: 0.51138824
• 摩尔折射率: 101.6146 cm^3
• 极化性: 38.51333 Å^3
• 极化表面积: 109.5 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: 7
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.43
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 2