(4aR,7aS)-1-(cyclopropylmethyl)-4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 744481
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(C#CCO)cc3)CCN2CC2CC2)C1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C20H26N2O3S/c23-11-1-2-16-3-5-17(6-4-16)12-21-9-10-22(13-18-7-8-18)20-15-26(24,25)14-19(20)21/h3-6,18-20,23H,7-15H2/t19-,20+/m0/s1
• InChIKey: WFJWYSNIRHSGSZ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26062495
• LogD (pH = 7.4): 0.9374608
• Log P: 1.0287246
• 摩尔折射率: 99.9828 cm^3
• 极化性: 40.659924 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6