3-[(3R,4S)-1-(2-amino-9H-purin-6-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 459787
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H25N7O3/c18-17-21-15-14(19-10-20-15)16(22-17)24-4-3-12(23-5-7-27-8-6-23)11(9-24)1-2-13(25)26/h10-12H,1-9H2,(H,25,26)(H3,18,19,20,21,22)/t11-,12+/m1/s1
• InChIKey: DINJWVWSKOKLKP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-amino-9H-purin-6-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-amino-9H-purin-6-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(2-amino-9H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6678238
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.6017067
• LogD (pH = 7.4): -2.7321093
• Log P: -2.6026988
• 摩尔折射率: 100.7833 cm^3
• 极化性: 37.915768 Å^3
• 极化表面积: 133.49 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: 7
• 质子供体: 3
• Log P: 0.38
• LOG S: -4.33
• 极化表面积: 133.49 Å^2
• 可自由旋转的化学键: 5