(4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(hydroxymethyl)furan-2-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 563704
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CO)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H22N2O5S/c19-8-12-3-4-15(23-12)16(20)18-6-5-17(7-11-1-2-11)13-9-24(21,22)10-14(13)18/h3-4,11,13-14,19H,1-2,5-10H2/t13-,14+/m1/s1
• InChIKey: HMEHFBNLLLZJNZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(hydroxymethyl)furan-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(hydroxymethyl)furan-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (5-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3005288
• LogD (pH = 7.4): -1.1113107
• Log P: -1.108276
• 摩尔折射率: 86.9484 cm^3
• 极化性: 34.542377 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.57
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4