3-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(8-methylquinolin-5-yl)urea

• ChemBase编号: 638754
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12c(NC(=O)NC[C@H]3[C@H]4C=C[C@H](C4)C3)ccc(c1nccc2)C
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O/c1-12-4-7-17(16-3-2-8-20-18(12)16)22-19(23)21-11-15-10-13-5-6-14(15)9-13/h2-8,13-15H,9-11H2,1H3,(H2,21,22,23)/t13-,14+,15+/m1/s1
• InChIKey: WXYLTTXZQNZOFZ-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(8-methylquinolin-5-yl)urea
• IUPAC传统名: 3-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(8-methylquinolin-5-yl)urea
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-(8-methylquinolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.998419
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1684031
• LogD (pH = 7.4): 3.189984
• Log P: 3.190268
• 摩尔折射率: 93.0125 cm^3
• 极化性: 35.94179 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.23
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3