N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase ID: 426622
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(c2c(c(nc(n2)C)C)CC)C[C@@H]([C@H](C1)NC(=O)COC)C1CC1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C18H28N4O2/c1-5-14-11(2)19-12(3)20-18(14)22-8-15(13-6-7-13)16(9-22)21-17(23)10-24-4/h13,15-16H,5-10H2,1-4H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: MRFUTSMFFWXATE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-3-pyrrolidinyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.032213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8198351
• LogD (pH = 7.4): 1.9684849
• Log P: 2.0525622
• Molar Refractivity: 94.4999 cm^3
• Polarizability: 35.68171 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.43