1-(4-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclopropane-1-carboxamide

• ChemBase编号: 496883
• 分子式: C19H18FNO2
• 平均质量: 311.3501232
• 单一同位素质量: 311.13215704
• SMILES: C1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)(CC1)c1ccc(cc1)F
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)C1(CC1)c1ccc(cc1)F)cccc2
• InChI: InChI=1S/C19H18FNO2/c20-14-7-5-13(6-8-14)19(9-10-19)18(23)21-17-15-4-2-1-3-12(15)11-16(17)22/h1-8,16-17,22H,9-11H2,(H,21,23)/t16-,17+/m0/s1
• InChIKey: FPAPXWKHYQIXNO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.367179
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.999498
• LogD (pH = 7.4): 2.9994938
• Log P: 2.999498
• 摩尔折射率: 85.1291 cm^3
• 极化性: 32.830452 Å^3
• 极化表面积: 49.33 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: 2.87
• LOG S: -3.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3