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

• ChemBase编号: 766836
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3c(ccnc3)C)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccc1C)C(C)C
• InChI: InChI=1S/C17H23N3O4S/c1-11(2)16(21)19-6-7-20(15-10-25(23,24)9-14(15)19)17(22)13-8-18-5-4-12(13)3/h4-5,8,11,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: DTQWHIJWUVSLJR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(4-methylpyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(4-methylpyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[(4-methyl-3-pyridinyl)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): -0.38183093
• LogD (pH = 7.4): -0.33620766
• Log P: -0.3355858
• 摩尔折射率: 92.279 cm^3
• 极化性: 36.452267 Å^3
• 极化表面积: 87.65 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: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.54
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2