(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(4-methylpyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 527919
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccnc3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C18H25N3O3S/c1-13(2)5-7-20-8-9-21(17-12-25(23,24)11-16(17)20)18(22)15-10-19-6-4-14(15)3/h4-6,10,16-17H,7-9,11-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: QGGORMSLYOLDJA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(4-methylpyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(4-methylpyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(4-methyl-3-pyridinyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43606997
• LogD (pH = 7.4): 0.5535801
• Log P: 0.5552438
• 摩尔折射率: 97.9246 cm^3
• 极化性: 38.30447 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3