(4aS,7aR)-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 570534
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c(c(ncc3CO)C)O)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: OCc1cnc(c(c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C)O)C
• InChI: InChI=1S/C19H29N3O4S/c1-13(2)4-5-21-6-7-22(18-12-27(25,26)11-17(18)21)9-16-15(10-23)8-20-14(3)19(16)24/h4,8,17-18,23-24H,5-7,9-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: CHKCSCVHEXKXBK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[(4aS*,7aR*)-4-(3-methylbut-2-en-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.208645
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1341932
• LogD (pH = 7.4): -0.34710082
• Log P: -0.25431815
• 摩尔折射率: 105.9426 cm^3
• 极化性: 41.89909 Å^3
• 极化表面积: 93.97 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: 2
• Log P: 0.13
• LOG S: -1.19
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5