(4aS,7aR)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 353984
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(=O)cccc3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)Cn1ccccc1=O
• InChI: InChI=1S/C19H22N4O4S/c24-18-6-2-4-8-22(18)12-19(25)23-10-9-21(11-15-5-1-3-7-20-15)16-13-28(26,27)14-17(16)23/h1-8,16-17H,9-14H2/t16-,17+/m1/s1
• InChIKey: KEEGUBDKJUMDMU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-oxopyridin-1-yl)acetyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{2-[(4aS*,7aR*)-6,6-dioxido-4-(pyridin-2-ylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.220276
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4506782
• LogD (pH = 7.4): -1.426109
• Log P: -1.4257861
• 摩尔折射率: 103.568 cm^3
• 极化性: 40.71317 Å^3
• 极化表面积: 90.89 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: 0
• Log P: -1.15
• LOG S: -1.16
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4