1-{2-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 701049
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: N1(C(=O)Cn2c(=O)nccc2)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C13H20N4O2/c1-9(2)10-6-17(7-11(10)14)12(18)8-16-5-3-4-15-13(16)19/h3-5,9-11H,6-8,14H2,1-2H3/t10-,11+/m1/s1
• InChIKey: XTGOKDPNUZDVIT-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• Synonyms: 1-{2-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-2-oxoethyl}-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.21884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.921295
• LogD (pH = 7.4): -2.9175503
• Log P: -0.9422082
• Molar Refractivity: 71.7581 cm^3
• Polarizability: 27.669247 Å^3
• Polar Surface Area: 79.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.49
• LOG S: -2.02
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 3