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

• ChemBase编号: 699954
• 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)CCN2Cc2ncccc2)C1
• Canonical SMILES: OCc1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H23N3O4S/c22-11-16-5-4-15(25-16)10-21-8-7-20(9-14-3-1-2-6-19-14)17-12-26(23,24)13-18(17)21/h1-6,17-18,22H,7-13H2/t17-,18+/m1/s1
• InChIKey: GMBXPWUJJMKOEQ-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-2-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-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (5-{[(4aS*,7aR*)-6,6-dioxido-4-(2-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): -0.8941809
• LogD (pH = 7.4): -0.66104716
• Log P: -0.6571763
• 摩尔折射率: 96.6108 cm^3
• 极化性: 38.876644 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