N-(2-fluoro-5-methylphenyl)-3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}propanamide

• ChemBase编号: 767797
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: c1(NC(=O)CCN[C@H]2[C@@H](COC)CCC2)c(ccc(c1)C)F
• Canonical SMILES: COC[C@H]1CCC[C@H]1NCCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H25FN2O2/c1-12-6-7-14(18)16(10-12)20-17(21)8-9-19-15-5-3-4-13(15)11-22-2/h6-7,10,13,15,19H,3-5,8-9,11H2,1-2H3,(H,20,21)/t13-,15-/m1/s1
• InChIKey: XDGVIQOEHBNNDO-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}propanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}propanamide
• 别名: N-(2-fluoro-5-methylphenyl)-3-{[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 11.943225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6375447
• LogD (pH = 7.4): 0.082533434
• Log P: 2.4940283
• 摩尔折射率: 86.4782 cm^3
• 极化性: 32.858955 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.65
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7