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

• ChemBase编号: 371944
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(onc3CC)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C16H25N3O5S/c1-4-12-15(11(2)24-17-12)16(20)19-6-5-18(7-8-23-3)13-9-25(21,22)10-14(13)19/h13-14H,4-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: KIYQMPNDRUOEAP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4-(2-methoxyethyl)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): -0.79084224
• LogD (pH = 7.4): -0.75321543
• Log P: -0.752714
• 摩尔折射率: 92.7757 cm^3
• 极化性: 36.17002 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.24
• LOG S: -2.16
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5