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

• ChemBase编号: 720604
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c2c(ccc1)cccc2)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H24N2O3S/c22-11-10-20-8-9-21(19-14-25(23,24)13-18(19)20)12-16-6-3-5-15-4-1-2-7-17(15)16/h1-7,18-19,22H,8-14H2/t18-,19+/m1/s1
• InChIKey: CDAUHNCWLGZXLR-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(naphthalen-1-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(naphthalen-1-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(1-naphthylmethyl)-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): -0.35418496
• LogD (pH = 7.4): 0.7670922
• Log P: 0.84102786
• 摩尔折射率: 98.3355 cm^3
• 极化性: 40.793472 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.94
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4