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

• ChemBase编号: 793983
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCOCc1ccccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCOCc1ccccc1
• InChI: InChI=1S/C17H26N2O4S/c20-10-8-18-6-7-19(17-14-24(21,22)13-16(17)18)9-11-23-12-15-4-2-1-3-5-15/h1-5,16-17,20H,6-14H2/t16-,17+/m1/s1
• InChIKey: KBQKFKUXTSJYKO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(benzyloxy)ethyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(benzyloxy)ethyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[2-(benzyloxy)ethyl]-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): -0.89378417
• LogD (pH = 7.4): -0.21675043
• Log P: -0.19542441
• 摩尔折射率: 92.9288 cm^3
• 极化性: 37.67695 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -0.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7