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

• ChemBase编号: 546969
• 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)c3cnc(nc3)C)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-11(2)6-16(22)20-4-5-21(15-10-26(24,25)9-14(15)20)17(23)13-7-18-12(3)19-8-13/h7-8,11,14-15H,4-6,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: GCRXLFFBXWGNPZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(2-methylpyrimidine-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(2-methylpyrimidine-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(2-methyl-5-pyrimidinyl)carbonyl]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): -0.84521633
• LogD (pH = 7.4): -0.8451979
• Log P: -0.8451977
• 摩尔折射率: 95.2585 cm^3
• 极化性: 37.43776 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.23
• LOG S: -2.23
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 3