N-[(1R,3R)-3-aminocyclopentyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 565010
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: n1c(cc(o1)CCC(=O)N[C@H]1C[C@H](N)CC1)O
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCc1onc(c1)O
• InChI: InChI=1S/C11H17N3O3/c12-7-1-2-8(5-7)13-10(15)4-3-9-6-11(16)14-17-9/h6-8H,1-5,12H2,(H,13,15)(H,14,16)/t7-,8-/m1/s1
• InChIKey: OSKNFNLSMHMTEN-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(3-hydroxyisoxazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 5.9694676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6116253
• LogD (pH = 7.4): -1.037938
• Log P: -1.0292077
• 摩尔折射率: 62.15 cm^3
• 极化性: 23.723902 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.14
• LOG S: -1.28
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4