N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 648158
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1c2c(CC1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-20-13-18(15-25(20)14-16-5-8-22-9-6-16)21(27)23-10-12-24-11-7-17-3-1-2-4-19(17)24/h1-6,8-9,18H,7,10-15H2,(H,23,27)
• InChIKey: OJDJCDCTJNWGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.493676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7789662
• LogD (pH = 7.4): 0.89419335
• Log P: 0.89590615
• Molar Refractivity: 104.2423 cm^3
• Polarizability: 39.458652 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.34
• LOG S: -2.16
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6