(4aR,7aS)-1-(2-hydroxyethyl)-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 542107
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nn(c3)CCC)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCO)C
• InChI: InChI=1S/C16H26N4O4S/c1-3-4-19-9-13(12(2)17-19)16(22)20-6-5-18(7-8-21)14-10-25(23,24)11-15(14)20/h9,14-15,21H,3-8,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: MDUDRYVXGIZZTQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(3-methyl-1-propylpyrazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

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): -1.403002
• LogD (pH = 7.4): -1.3539551
• Log P: -1.3532927
• 摩尔折射率: 104.9819 cm^3
• 极化性: 36.878464 Å^3
• 极化表面积: 95.74 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: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.64
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5