3-[(3R,4S)-4-(morpholin-4-yl)-1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 644139
• 分子式: C18H26N6O4
• 平均质量: 390.43684
• 单一同位素质量: 390.20155334
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C18H26N6O4/c25-16-9-14(21-18-19-12-20-24(16)18)11-22-4-3-15(23-5-7-28-8-6-23)13(10-22)1-2-17(26)27/h9,12-13,15H,1-8,10-11H2,(H,26,27)(H,19,20,21)/t13-,15+/m1/s1
• InChIKey: CZBUSADLQLECRU-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8469837
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.693452
• LogD (pH = 7.4): -3.036478
• Log P: -3.050016
• 摩尔折射率: 105.12 cm^3
• 极化性: 38.843876 Å^3
• 极化表面积: 112.82 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: 8
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.91
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 6