N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 566049
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cn1c(=O)nccc1)C1CC1)C1CCCC1
• Canonical SMILES: O=C(Cn1cccnc1=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1
• InChI: InChI=1S/C18H26N4O2/c23-17(12-21-9-3-8-19-18(21)24)20-16-11-22(14-4-1-2-5-14)10-15(16)13-6-7-13/h3,8-9,13-16H,1-2,4-7,10-12H2,(H,20,23)/t15-,16+/m1/s1
• InChIKey: OJRYLHHWANWNNR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.335453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8861368
• LogD (pH = 7.4): -1.7619063
• Log P: 0.54072005
• Molar Refractivity: 91.5417 cm^3
• Polarizability: 35.408833 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.22
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5