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

• ChemBase编号: 750557
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c4c(ccc3)cccc4)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H22N2O4S/c22-11-10-20-8-9-21(18-13-26(24,25)12-17(18)20)19(23)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,17-18,22H,8-13H2/t17-,18+/m1/s1
• InChIKey: QSFZKDWANDCDNC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(naphthalene-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(naphthalene-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(1-naphthoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11959191
• LogD (pH = 7.4): 0.19654863
• Log P: 0.1976235
• 摩尔折射率: 98.6646 cm^3
• 极化性: 40.2598 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 0.67
• LOG S: -2.5
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3