N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 555825
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cn1c(=O)nccc1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(Cn1cccnc1=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c23-17(12-21-7-1-6-19-18(21)24)20-16-11-22(10-15(16)13-2-3-13)14-4-8-25-9-5-14/h1,6-7,13-16H,2-5,8-12H2,(H,20,23)/t15-,16+/m1/s1
• InChIKey: YVBANFHZONYOEB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-(2-oxo-1(2H)-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.249198
• LogD (pH = 7.4): -3.0005212
• Log P: -0.8527957
• Molar Refractivity: 93.604 cm^3
• Polarizability: 36.124092 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.63
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5