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

• ChemBase编号: 499935
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCO)noc2c1CCCC2
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C16H23N3O5S/c20-8-7-18-5-6-19(13-10-25(22,23)9-12(13)18)16(21)15-11-3-1-2-4-14(11)24-17-15/h12-13,20H,1-10H2/t12-,13+/m1/s1
• InChIKey: MGKCZGGJAXKTHS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8598084
• LogD (pH = 7.4): -0.8255642
• Log P: -0.82510966
• 摩尔折射率: 90.7981 cm^3
• 极化性: 35.39919 Å^3
• 极化表面积: 103.95 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: 7
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.34
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3