(4aS,7aR)-1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 596976
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(Cc3ncccc3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C18H28N4O3S/c1-3-8-21-9-10-22(17-14-26(24,25)13-16(17)21)18(23)12-20(2)11-15-6-4-5-7-19-15/h4-7,16-17H,3,8-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: DYPBGEOLSQKGBS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-2-oxo-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.94440144
• LogD (pH = 7.4): -0.6029755
• Log P: -0.5968242
• 摩尔折射率: 99.8867 cm^3
• 极化性: 40.363472 Å^3
• 极化表面积: 73.82 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: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.2
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6