N-[(3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 682643
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(ncc(CN2C[C@@H](NC(=O)C)[C@@H](C2)CCC)cn1)N1CCOCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-3-4-16-12-22(13-17(16)21-14(2)24)11-15-9-19-18(20-10-15)23-5-7-25-8-6-23/h9-10,16-17H,3-8,11-13H2,1-2H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: MIBHQSNXXFXJML-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20443
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2979146
• LogD (pH = 7.4): 0.41167757
• Log P: 0.8979872
• Molar Refractivity: 98.2927 cm^3
• Polarizability: 37.438343 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.16
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6