(4aS,7aR)-1-{2-[(2-hydroxyethyl)(methyl)amino]acetyl}-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 724444
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(CCO)C)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: OCCN(CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C17H26N4O4S/c1-19(8-9-22)11-17(23)21-7-6-20(10-14-4-2-3-5-18-14)15-12-26(24,25)13-16(15)21/h2-5,15-16,22H,6-13H2,1H3/t15-,16+/m1/s1
• InChIKey: LUOKAHZSXNTYIY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[(2-hydroxyethyl)(methyl)amino]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-hydroxyethyl)(methyl)amino]acetyl}-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[{2-[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}(methyl)amino]ethanol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.592948
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7163174
• LogD (pH = 7.4): -2.17934
• Log P: -2.1662567
• 摩尔折射率: 96.9064 cm^3
• 极化性: 39.176662 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.14
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6