N-[(1R,3R)-3-aminocyclopentyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 549068
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N[C@H]1C[C@H](N)CC1)O
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C16H20N4O2/c17-10-5-6-11(9-10)18-15(21)8-7-14-16(22)20-13-4-2-1-3-12(13)19-14/h1-4,10-11H,5-9,17H2,(H,18,21)(H,20,22)/t10-,11-/m1/s1
• InChIKey: ANEYJEIDEFCUJI-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.077792
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.267228
• LogD (pH = 7.4): -1.7113874
• Log P: 0.4422645
• 摩尔折射率: 81.6451 cm^3
• 极化性: 33.398136 Å^3
• 极化表面积: 101.13 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: 0.55
• LOG S: -1.86
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 4