(2S,3R)-3-hydroxy-2-({1-[(4-methylphenyl)amino]cyclopentyl}formamido)butanamide

• ChemBase编号: 368833
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N([C@H](C(=O)N)[C@H](O)C)C(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)C1(CCCC1)Nc1ccc(cc1)C)O
• InChI: InChI=1S/C17H25N3O3/c1-11-5-7-13(8-6-11)20-17(9-3-4-10-17)16(23)19-14(12(2)21)15(18)22/h5-8,12,14,20-21H,3-4,9-10H2,1-2H3,(H2,18,22)(H,19,23)/t12-,14+/m1/s1
• InChIKey: QEDYZHGWPMWABO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-({1-[(4-methylphenyl)amino]cyclopentyl}formamido)butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-({1-[(4-methylphenyl)amino]cyclopentyl}formamido)butanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.388808
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.0457417
• LogD (pH = 7.4): 1.0464678
• Log P: 1.0464811
• 摩尔折射率: 88.9127 cm^3
• 极化性: 33.972343 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.24
• LOG S: -2.59
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6