(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 864334
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)OC)O)CCN2CC2CC2)C1
• Canonical SMILES: COc1ccc(cc1O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H26N2O4S/c1-24-18-5-4-14(8-17(18)21)10-20-7-6-19(9-13-2-3-13)15-11-25(22,23)12-16(15)20/h4-5,8,13,15-16,21H,2-3,6-7,9-12H2,1H3/t15-,16+/m1/s1
• InChIKey: MLKVDLQRMHURAT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-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]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.852037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36860177
• LogD (pH = 7.4): 0.7795739
• Log P: 0.8609938
• 摩尔折射率: 95.9791 cm^3
• 极化性: 38.76325 Å^3
• 极化表面积: 70.08 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -1.04
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5