2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 539227
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)C1CC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@@H]([C@H](C1)NC(=O)CC1CCC1)C1CC1
• InChI: InChI=1S/C20H30N4O2/c1-26-13-19-21-8-15(9-22-19)10-24-11-17(16-5-6-16)18(12-24)23-20(25)7-14-3-2-4-14/h8-9,14,16-18H,2-7,10-13H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: JCROOIJINNLWIQ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• Synonyms: 2-cyclobutyl-N-((3R*,4S*)-4-cyclopropyl-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.220178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7408622
• LogD (pH = 7.4): 0.9421905
• Log P: 1.3619347
• Molar Refractivity: 100.6421 cm^3
• Polarizability: 39.241863 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.27
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8