3-[(3R,4S)-1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 618432
• Molecular Formular: C17H26N4O5
• Molecular Mass: 366.41214
• Monoisotopic Mass: 366.19031995
• SMILES: [nH]1c(=O)[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)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H26N4O5/c22-15-9-13(18-17(25)19-15)11-20-4-3-14(21-5-7-26-8-6-21)12(10-20)1-2-16(23)24/h9,12,14H,1-8,10-11H2,(H,23,24)(H2,18,19,22,25)/t12-,14+/m1/s1
• InChIKey: XZPPPWMMQPFESQ-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.021902
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.5147176
• LogD (pH = 7.4): -3.9017365
• Log P: -3.909569
• Molar Refractivity: 94.8683 cm^3
• Polarizability: 36.395367 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.3
• LOG S: -2.92
• Polar Surface Area: 118.73 Å^2
• Rotatable Bonds: 6