(2S,4S)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 733391
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1CCCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC1CCCCCC1
• InChI: InChI=1S/C24H37N3O2/c1-29-13-12-25-24(28)23-16-21(26-20-10-4-2-3-5-11-20)17-27(23)22-14-18-8-6-7-9-19(18)15-22/h6-9,20-23,26H,2-5,10-17H2,1H3,(H,25,28)/t21-,23-/m0/s1
• InChIKey: ZTMMDXGKNNVRHJ-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.749583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2951053
• LogD (pH = 7.4): 0.4177352
• Log P: 3.1902945
• Molar Refractivity: 116.834 cm^3
• Polarizability: 46.09311 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.85
• LOG S: -3.38
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6