(1R,2R,4R)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 567550
• 分子式: C18H20FNO
• 平均质量: 285.3559032
• 单一同位素质量: 285.15289249
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO/c1-2-9-20(12-13-4-7-16(19)8-5-13)18(21)17-11-14-3-6-15(17)10-14/h2-8,14-15,17H,1,9-12H2/t14-,15+,17-/m1/s1
• InChIKey: DXUJYHCJTFJIGH-HLLBOEOZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-allyl-N-(4-fluorobenzyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.432811
• LogD (pH = 7.4): 3.432813
• Log P: 3.432813
• 摩尔折射率: 83.2638 cm^3
• 极化性: 31.339502 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.0
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5