1-cyclohexanecarbonyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 636754
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(Cc2cnccc2)CC=C)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCN1C(=O)C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-2-13-23(16-17-8-6-12-22-15-17)21(26)19-11-7-14-24(19)20(25)18-9-4-3-5-10-18/h2,6,8,12,15,18-19H,1,3-5,7,9-11,13-14,16H2
• InChIKey: GMUIYFHSJQGTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-allyl-1-(cyclohexylcarbonyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.942698
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4325008
• LogD (pH = 7.4): 2.5037537
• Log P: 2.5047631
• Molar Refractivity: 102.0664 cm^3
• Polarizability: 39.608067 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -2.61
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6