3-[(3R,4S)-4-(morpholin-4-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]propanoic acid

• ChemBase编号: 428867
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c2c(ncn1)[nH]cc2
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H25N5O3/c24-16(25)2-1-13-11-23(6-4-15(13)22-7-9-26-10-8-22)18-14-3-5-19-17(14)20-12-21-18/h3,5,12-13,15H,1-2,4,6-11H2,(H,24,25)(H,19,20,21)/t13-,15+/m1/s1
• InChIKey: MGPCCMPLFHZJPV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8969288
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.811656
• LogD (pH = 7.4): -1.6733899
• Log P: -1.7444055
• 摩尔折射率: 98.3129 cm^3
• 极化性: 37.6172 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -4.1
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 5