(2S,4S)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 373773
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)CCC2)N
• InChI: InChI=1S/C17H23N3O2/c1-2-19-16(21)15-9-14(18)10-20(15)17(22)13-7-6-11-4-3-5-12(11)8-13/h6-8,14-15H,2-5,9-10,18H2,1H3,(H,19,21)/t14-,15-/m0/s1
• InChIKey: SGSFXBBHKAMURH-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0460181
• LogD (pH = 7.4): -0.8439552
• Log P: 0.8936228
• Molar Refractivity: 85.6248 cm^3
• Polarizability: 32.69958 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.09
• LOG S: -2.63
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3