5-hydroxy-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]pyrazine-2-carboxamide

• ChemBase编号: 408364
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: C(=O)(N1CCSCC1)[C@@H]1C[C@H](NC(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: O=C(N1CCSCC1)[C@H]1CC[C@H](C1)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C15H20N4O3S/c20-13-9-16-12(8-17-13)14(21)18-11-2-1-10(7-11)15(22)19-3-5-23-6-4-19/h8-11H,1-7H2,(H,17,20)(H,18,21)/t10-,11+/m0/s1
• InChIKey: AMHAUTMOFUNZRU-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(1R*,3S*)-3-(4-thiomorpholinylcarbonyl)cyclopentyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.709764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13205229
• LogD (pH = 7.4): -0.13411736
• Log P: -0.13202548
• 摩尔折射率: 87.2705 cm^3
• 极化性: 33.300484 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.61
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3