(1R,3S)-3-amino-N-[(5-fluoro-2-methylphenyl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 755674
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: C(=O)(NCc1c(ccc(c1)F)C)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C15H21FN2O/c1-10-5-6-13(16)7-12(10)9-18-15(19)11-3-2-4-14(17)8-11/h5-7,11,14H,2-4,8-9,17H2,1H3,(H,18,19)/t11-,14+/m1/s1
• InChIKey: QLYMHCBVMIMVQV-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-[(5-fluoro-2-methylphenyl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-[(5-fluoro-2-methylphenyl)methyl]cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(5-fluoro-2-methylbenzyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.025699
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.83063877
• LogD (pH = 7.4): -0.426786
• Log P: 2.193886
• 摩尔折射率: 73.762 cm^3
• 极化性: 28.482018 Å^3
• 极化表面积: 55.12 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: 1.62
• LOG S: -2.51
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3