1-cyclohexanecarbonyl-N-(1H-indol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 680262
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)NCc1cc2c([nH]1)cccc2)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c25-20(22-14-17-13-16-9-4-5-10-18(16)23-17)19-11-6-12-24(19)21(26)15-7-2-1-3-8-15/h4-5,9-10,13,15,19,23H,1-3,6-8,11-12,14H2,(H,22,25)
• InChIKey: NXDGLQVJTHIQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-(1H-indol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-(1H-indol-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-(1H-indol-2-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2452135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.786272
• LogD (pH = 7.4): 2.7862728
• Log P: 2.7862728
• Molar Refractivity: 101.1279 cm^3
• Polarizability: 40.432526 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.94
• LOG S: -4.29
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4