2-[(4aR,7aS)-6,6-dioxo-4-(4-phenylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 614479
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCc3ccccc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C18H24N2O5S/c21-17(8-4-7-14-5-2-1-3-6-14)20-10-9-19(11-18(22)23)15-12-26(24,25)13-16(15)20/h1-3,5-6,15-16H,4,7-13H2,(H,22,23)/t15-,16+/m1/s1
• InChIKey: BVQIBJSFQFEDEZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(4-phenylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-6,6-dioxo-4-(4-phenylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-6,6-dioxido-4-(4-phenylbutanoyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0058826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8828372
• LogD (pH = 7.4): -3.067522
• Log P: -1.625038
• 摩尔折射率: 95.2601 cm^3
• 极化性: 38.454323 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.57
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6