N-[(3R,5S)-5-(diethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 816964
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cnccc2)C1)CCCSC)C(=O)N(CC)CC
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H30N4O2S/c1-4-22(5-2)19(25)17-12-16(14-23(17)10-7-11-26-3)21-18(24)15-8-6-9-20-13-15/h6,8-9,13,16-17H,4-5,7,10-12,14H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: BOQICWNLXHOPGW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-[3-(methylthio)propyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1062336
• LogD (pH = 7.4): 0.51714826
• Log P: 0.8489375
• Molar Refractivity: 107.2419 cm^3
• Polarizability: 41.274258 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.87
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 9