N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 616551
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)c2c(ccnc2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cnccc1C
• InChI: InChI=1S/C20H23N3O3/c1-13-8-9-21-10-17(13)20(25)23-11-18(19(12-23)22-14(2)24)15-4-6-16(26-3)7-5-15/h4-10,18-19H,11-12H2,1-3H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: ACVUZCNINRMZJQ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(4-methyl-3-pyridinyl)carbonyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94606483
• LogD (pH = 7.4): 0.99188346
• Log P: 0.9925081
• Molar Refractivity: 98.7489 cm^3
• Polarizability: 37.674088 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.4
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4