N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 513483
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N[C@@H]1[C@H](CN(C1)CC1CCC1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cn(C)c(=O)[nH]c1=O)CC1CCC1)C
• InChI: InChI=1S/C18H28N4O3/c1-11(2)13-9-22(7-12-5-4-6-12)10-15(13)19-16(23)14-8-21(3)18(25)20-17(14)24/h8,11-13,15H,4-7,9-10H2,1-3H3,(H,19,23)(H,20,24,25)/t13-,15+/m1/s1
• InChIKey: CDXNMUXMMAHPHP-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(cyclobutylmethyl)-4-isopropylpyrrolidin-3-yl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-isopropyl-3-pyrrolidinyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.91475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6594408
• LogD (pH = 7.4): -1.5862601
• Log P: -0.3768801
• Molar Refractivity: 94.3539 cm^3
• Polarizability: 36.63832 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5