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

• ChemBase ID: 440335
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H24N2O2/c1-21-16-9-12-4-2-3-11(12)7-14(16)10-19-17(20)13-5-6-15(18)8-13/h7,9,13,15H,2-6,8,10,18H2,1H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: ILDAAWRFWHLADG-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.627925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0813025
• LogD (pH = 7.4): -0.67702746
• Log P: 1.9432083
• Molar Refractivity: 83.2478 cm^3
• Polarizability: 32.37724 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.65
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4