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

• ChemBase编号: 367141
• 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)Cc1cnccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C15H21N5O4S/c16-15(22)18-7-14(21)20-5-4-19(8-11-2-1-3-17-6-11)12-9-25(23,24)10-13(12)20/h1-3,6,12-13H,4-5,7-10H2,(H3,16,18,22)/t12-,13+/m1/s1
• InChIKey: BMGNOIVJPIJLIU-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.312269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9339085
• LogD (pH = 7.4): -2.8885636
• Log P: -2.8879538
• 摩尔折射率: 89.1875 cm^3
• 极化性: 35.759987 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

Provided by Chembridge

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