(4aS,7aR)-1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 417075
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(=O)n(cc3)CC)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C16H23N3O5S/c1-2-17-4-3-12(9-15(17)21)16(22)19-6-5-18(7-8-20)13-10-25(23,24)11-14(13)19/h3-4,9,13-14,20H,2,5-8,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: DBQWVVPPSABTEK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-ethyl-4-{[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}pyridin-2(1H)-one

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): -2.4756851
• LogD (pH = 7.4): -2.3914688
• Log P: -2.3902822
• 摩尔折射率: 92.59 cm^3
• 极化性: 36.376408 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.83
• 极化表面积: 99.92 Å^2
• 可自由旋转的化学键: 4