(1R,2R,4R)-N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 374980
• 分子式: C23H22FNO3S
• 平均质量: 411.4890832
• 单一同位素质量: 411.13044279
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)sc(cc1)C(=O)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H22FNO3S/c1-12(26)20-4-5-21(29-20)19-10-16(24)8-15-9-17(28-22(15)19)11-25-23(27)18-7-13-2-3-14(18)6-13/h2-5,8,10,13-14,17-18H,6-7,9,11H2,1H3,(H,25,27)/t13-,14+,17?,18-/m1/s1
• InChIKey: RFAJBMJKXIGZQN-TURZLHOUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.402241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.611579
• LogD (pH = 7.4): 3.6115794
• Log P: 3.6115794
• 摩尔折射率: 110.3368 cm^3
• 极化性: 43.064236 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.32
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5