(4aR,7aS)-1-(cyclopropylmethyl)-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 594848
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(OCCO)ccc3)CCN2CC2CC2)C1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H28N2O4S/c22-8-9-25-17-3-1-2-16(10-17)12-21-7-6-20(11-15-4-5-15)18-13-26(23,24)14-19(18)21/h1-3,10,15,18-19,22H,4-9,11-14H2/t18-,19+/m1/s1
• InChIKey: BZPMILNEACNJHZ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7825598
• LogD (pH = 7.4): 0.38949704
• Log P: 0.47445711
• 摩尔折射率: 100.2905 cm^3
• 极化性: 40.614162 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: 0.19
• LOG S: -1.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7