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

• ChemBase编号: 407209
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)c(noc1C)c1ccccc1
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-12-16(17(19-25-12)13-6-4-3-5-7-13)18(22)21-9-8-20(2)14-10-26(23,24)11-15(14)21/h3-7,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: JYOYHHYXBUFRHI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.430513
• LogD (pH = 7.4): 0.49455053
• Log P: 0.49543118
• 摩尔折射率: 97.278 cm^3
• 极化性: 39.020687 Å^3
• 极化表面积: 83.72 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: -0.67
• LOG S: -2.67
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2