N-[(1R,3R)-3-aminocyclopentyl]-4-hydroxy-3-methylbenzamide

• ChemBase编号: 724873
• 分子式: C13H18N2O2
• 平均质量: 234.29422
• 单一同位素质量: 234.13682783
• SMILES: C(=O)(c1cc(c(cc1)O)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C13H18N2O2/c1-8-6-9(2-5-12(8)16)13(17)15-11-4-3-10(14)7-11/h2,5-6,10-11,16H,3-4,7,14H2,1H3,(H,15,17)/t10-,11-/m1/s1
• InChIKey: GVBIABALQBNINW-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-hydroxy-3-methylbenzamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-4-hydroxy-3-methylbenzamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-4-hydroxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.813644
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.950798
• LogD (pH = 7.4): -1.0993893
• Log P: 0.034521945
• 摩尔折射率: 66.7518 cm^3
• 极化性: 25.534477 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.76
• LOG S: -0.98
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2