N-[(1R,3R)-3-aminocyclopentyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 639716
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1(c(ncc1)CC)CCC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C13H22N4O/c1-2-12-15-6-8-17(12)7-5-13(18)16-11-4-3-10(14)9-11/h6,8,10-11H,2-5,7,9,14H2,1H3,(H,16,18)/t10-,11-/m1/s1
• InChIKey: WRGBPDQDQUMGHA-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.762813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.1906433
• LogD (pH = 7.4): -2.844493
• Log P: -0.17791054
• 摩尔折射率: 70.1766 cm^3
• 极化性: 27.487461 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.7
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5