2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 464768
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CC(=O)NCc1occc1
• Canonical SMILES: O=C(CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)NCc1ccco1
• InChI: InChI=1S/C17H21N5O4S/c23-16(20-9-13-3-1-8-26-13)10-21-6-7-22(17-18-4-2-5-19-17)15-12-27(24,25)11-14(15)21/h1-5,8,14-15H,6-7,9-12H2,(H,20,23)/t14-,15+/m0/s1
• InChIKey: YJIPVXQUZYIHEQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.592585
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8595705
• LogD (pH = 7.4): -0.8570227
• Log P: -0.8569876
• 摩尔折射率: 97.8962 cm^3
• 极化性: 38.27238 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.86
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5