2-(2-{[(4aS,7aR)-4-(cyclopropylmethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 441772
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(OCC(=O)O)cccc3)CCN2CC2CC2)C1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O5S/c22-19(23)11-26-18-4-2-1-3-15(18)10-21-8-7-20(9-14-5-6-14)16-12-27(24,25)13-17(16)21/h1-4,14,16-17H,5-13H2,(H,22,23)/t16-,17+/m1/s1
• InChIKey: JCBCMETUEIPOLB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4aS,7aR)-4-(cyclopropylmethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(4aS,7aR)-4-(cyclopropylmethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1659153
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0451055
• LogD (pH = 7.4): -2.5917306
• Log P: -2.0316863
• 摩尔折射率: 100.0828 cm^3
• 极化性: 40.53936 Å^3
• 极化表面积: 87.15 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: 7
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.46
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7