(1S,3R)-3-amino-N-(2,3-dihydro-1H-inden-4-yl)cyclopentane-1-carboxamide

• ChemBase ID: 695332
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C(=O)(Nc1c2c(ccc1)CCC2)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C15H20N2O/c16-12-8-7-11(9-12)15(18)17-14-6-2-4-10-3-1-5-13(10)14/h2,4,6,11-12H,1,3,5,7-9,16H2,(H,17,18)/t11-,12+/m0/s1
• InChIKey: FMWGZFBUBXACCM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(2,3-dihydro-1H-inden-4-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(2,3-dihydro-1H-inden-4-yl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(2,3-dihydro-1H-inden-4-yl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.63053566
• LogD (pH = 7.4): -0.22625531
• Log P: 2.393975
• Molar Refractivity: 73.7304 cm^3
• Polarizability: 28.01517 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.01
• LOG S: -2.7
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2