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

• ChemBase编号: 821634
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3ccc(cc3)CO)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O4S/c22-11-16-5-1-14(2-6-16)9-19(23)21-8-7-20(10-15-3-4-15)17-12-26(24,25)13-18(17)21/h1-2,5-6,15,17-18,22H,3-4,7-13H2/t17-,18+/m1/s1
• InChIKey: RXKRLUOARNSTSE-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5198034
• LogD (pH = 7.4): -0.116910726
• Log P: -0.108358346
• 摩尔折射率: 98.7314 cm^3
• 极化性: 39.628334 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5