N-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 529469
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: n1c(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C18H22FN5O2/c1-11(25)22-16-10-24(18-21-8-15(19)17(20-2)23-18)9-14(16)12-4-6-13(26-3)7-5-12/h4-8,14,16H,9-10H2,1-3H3,(H,22,25)(H,20,21,23)/t14-,16+/m0/s1
• InChIKey: ZOLCHIIKPCOBCH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.539692
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3171426
• LogD (pH = 7.4): 1.4696525
• Log P: 1.4720238
• Molar Refractivity: 98.7554 cm^3
• Polarizability: 36.01704 Å^3
• Polar Surface Area: 79.38 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: 3.34
• LOG S: -4.67
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5