N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 483036
• 分子式: C19H22FNO
• 平均质量: 299.3824832
• 单一同位素质量: 299.16854255
• SMILES: C1(CC1)(C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)F)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H22FNO/c20-17-5-3-16(4-6-17)19(8-9-19)18(22)21-10-7-15-12-13-1-2-14(15)11-13/h1-6,13-15H,7-12H2,(H,21,22)/t13-,14+,15-/m1/s1
• InChIKey: FRRQREGIZAVYSV-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}-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.025204
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5904243
• LogD (pH = 7.4): 3.5904243
• Log P: 3.5904243
• 摩尔折射率: 85.8078 cm^3
• 极化性: 32.694866 Å^3
• 极化表面积: 29.1 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: 1
• Log P: 3.51
• LOG S: -4.38
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5