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

• ChemBase编号: 743257
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1c2n(nc1CN1C[C@H]([C@@H](N3CCOCC3)CC1)CCC(=O)O)cccn2
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C18H26N6O3/c25-17(26)3-2-14-12-22(7-4-15(14)23-8-10-27-11-9-23)13-16-20-18-19-5-1-6-24(18)21-16/h1,5-6,14-15H,2-4,7-13H2,(H,25,26)/t14-,15+/m1/s1
• InChIKey: WOJYZCKLGXIWGW-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.637732
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.4429615
• LogD (pH = 7.4): -2.3888056
• Log P: -2.3561938
• 摩尔折射率: 111.4677 cm^3
• 极化性: 38.310516 Å^3
• 极化表面积: 96.09 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: 1
• Log P: -0.45
• LOG S: -3.62
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6