1-{4-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]pyrimidin-2-yl}piperidine-4-carboxamide

• ChemBase编号: 678626
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(C(=O)N)CC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H24N6O3S/c17-15(23)11-2-6-21(7-3-11)16-19-4-1-14(20-16)22-8-5-18-12-9-26(24,25)10-13(12)22/h1,4,11-13,18H,2-3,5-10H2,(H2,17,23)/t12-,13+/m0/s1
• InChIKey: LWAOIZGNOZJLJD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]pyrimidin-2-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-{4-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]pyrimidin-2-yl}piperidine-4-carboxamide
• 别名: 1-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.525924
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.3361197
• LogD (pH = 7.4): -1.1834047
• Log P: -0.9508027
• 摩尔折射率: 97.7407 cm^3
• 极化性: 37.733433 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.27
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 3