3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(2-hydroxypyridin-3-yl)urea

• ChemBase编号: 481848
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C(=O)(Nc1c(nccc1)O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Oc1ncccc1NC(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H19N3O2/c19-14-13(2-1-6-16-14)18-15(20)17-7-5-12-9-10-3-4-11(12)8-10/h1-4,6,10-12H,5,7-9H2,(H,16,19)(H2,17,18,20)/t10-,11+,12-/m1/s1
• InChIKey: UWXDJUZQPQAVDD-GRYCIOLGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(2-hydroxypyridin-3-yl)urea
• IUPAC传统名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(2-hydroxypyridin-3-yl)urea
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(2-hydroxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.458093
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9589417
• LogD (pH = 7.4): 1.9586535
• Log P: 1.9590267
• 摩尔折射率: 78.8655 cm^3
• 极化性: 29.096344 Å^3
• 极化表面积: 74.25 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: 3
• 质子供体: 3
• Log P: 1.67
• LOG S: -2.62
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4