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

• ChemBase编号: 378659
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(C(=O)C)cc3)CCN2CC2CC2)C1
• Canonical SMILES: CC(=O)c1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-14(22)17-6-4-16(5-7-17)11-21-9-8-20(10-15-2-3-15)18-12-25(23,24)13-19(18)21/h4-7,15,18-19H,2-3,8-13H2,1H3/t18-,19+/m1/s1
• InChIKey: HASIUIAEQVZJMO-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.086912
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24589303
• LogD (pH = 7.4): 0.8621554
• Log P: 0.8798779
• 摩尔折射率: 97.9378 cm^3
• 极化性: 39.3586 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 0.69
• LOG S: -1.42
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5