(2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 561174
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc2CCCc2cc1OC)N
• InChI: InChI=1S/C18H27N3O2/c1-3-20-18(22)16-9-15(19)11-21(16)10-14-7-12-5-4-6-13(12)8-17(14)23-2/h7-8,15-16H,3-6,9-11,19H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: NPCCZSIKFRMABS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.602245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6846997
• LogD (pH = 7.4): -0.56038165
• Log P: 1.3793559
• Molar Refractivity: 91.7589 cm^3
• Polarizability: 35.746166 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.22
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5