{2-[(4aS,7aR)-6,6-dioxo-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 503058
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC(=O)N)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C15H21N5O4S/c16-15(22)18-7-14(21)20-6-5-19(8-11-1-3-17-4-2-11)12-9-25(23,24)10-13(12)20/h1-4,12-13H,5-10H2,(H3,16,18,22)/t12-,13+/m1/s1
• InChIKey: QFXJSFBNSNXDSN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4aS,7aR)-6,6-dioxo-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(4aS,7aR)-6,6-dioxo-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethylurea
• 别名: N-{2-[(4aS*,7aR*)-6,6-dioxido-4-(4-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

Provided by Chembridge

• LOG S: -0.002
• 极化表面积: 125.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -2.21

JChem

• 摩尔折射率: 89.1875 cm^3
• 极化性: 35.759747 Å^3
• 极化表面积: 125.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.314707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9554873
• LogD (pH = 7.4): -2.8888714
• Log P: -2.8879538