N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 780906
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O2S/c23-18(20-9-6-15-11-13-2-3-14(15)10-13)17-5-4-16(24-17)12-25-19-21-7-1-8-22-19/h1-5,7-8,13-15H,6,9-12H2,(H,20,23)/t13-,14+,15-/m1/s1
• InChIKey: YEHSBENKTZHSSS-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.929902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6607418
• LogD (pH = 7.4): 2.6608095
• Log P: 2.6608107
• 摩尔折射率: 100.7201 cm^3
• 极化性: 37.6374 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7