(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-hydroxyphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 556178
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(O)ccc3)CCN2CC2CC2)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H24N2O3S/c20-15-3-1-2-14(8-15)10-19-7-6-18(9-13-4-5-13)16-11-23(21,22)12-17(16)19/h1-3,8,13,16-17,20H,4-7,9-12H2/t16-,17+/m1/s1
• InChIKey: BOVXPJFORSQEBT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-hydroxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-hydroxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.41697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22424375
• LogD (pH = 7.4): 0.9322147
• Log P: 1.0186651
• 摩尔折射率: 89.5159 cm^3
• 极化性: 36.23148 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: 0.51
• LOG S: -0.5
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4