N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase ID: 386715
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O3/c21-14(7-9-20-10-8-15(22)19-16(20)23)18-13-6-5-12(13)17-11-3-1-2-4-11/h8,10-13,17H,1-7,9H2,(H,18,21)(H,19,22,23)/t12-,13+/m1/s1
• InChIKey: WVVLVHJYOHSUQS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.515432
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1954165
• LogD (pH = 7.4): -2.3933837
• Log P: -0.65197915
• Molar Refractivity: 84.3879 cm^3
• Polarizability: 32.970894 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.01
• LOG S: -1.98
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 6