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

• ChemBase ID: 666175
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-15(25)23-20-14-24(21(26)10-5-16-4-3-11-22-12-16)13-19(20)17-6-8-18(27-2)9-7-17/h3-4,6-9,11-12,19-20H,5,10,13-14H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: UVFATFJOFNVXPT-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8119091
• LogD (pH = 7.4): 0.9024986
• Log P: 0.9038208
• Molar Refractivity: 102.3601 cm^3
• Polarizability: 39.80232 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -1.83
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6