(4aS,7aR)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 348161
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(cc3)CO)CCN2Cc2cnccc2)C1
• Canonical SMILES: OCc1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C18H23N3O4S/c22-11-16-4-3-15(25-16)10-21-7-6-20(9-14-2-1-5-19-8-14)17-12-26(23,24)13-18(17)21/h1-5,8,17-18,22H,6-7,9-13H2/t17-,18+/m1/s1
• InChIKey: ALDAOULUBMJAIV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (5-{[(4aS*,7aR*)-6,6-dioxido-4-(3-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0755974
• LogD (pH = 7.4): -0.7449731
• Log P: -0.7386482
• 摩尔折射率: 97.133 cm^3
• 极化性: 38.875828 Å^3
• 极化表面积: 86.88 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: 1
• Log P: -1.57
• LOG S: 0.42
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5