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

• ChemBase ID: 861524
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(ncc(CN2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cn1)c1occc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H28N4O4/c26-20(27)4-3-17-15-24(6-5-18(17)25-7-10-28-11-8-25)14-16-12-22-21(23-13-16)19-2-1-9-29-19/h1-2,9,12-13,17-18H,3-8,10-11,14-15H2,(H,26,27)/t17-,18+/m1/s1
• InChIKey: GBLSOOZLMXSWQI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-((3R*,4S*)-1-{[2-(2-furyl)pyrimidin-5-yl]methyl}-4-morpholin-4-ylpiperidin-3-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6346931
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.555611
• LogD (pH = 7.4): -1.791057
• Log P: -1.8067731
• Molar Refractivity: 118.8764 cm^3
• Polarizability: 42.447815 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.37
• LOG S: -4.5
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 7