(1S,3R)-3-amino-N-[3-(2-propoxyphenyl)propyl]cyclopentane-1-carboxamide

• ChemBase ID: 824474
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCCc1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CCCNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C18H28N2O2/c1-2-12-22-17-8-4-3-6-14(17)7-5-11-20-18(21)15-9-10-16(19)13-15/h3-4,6,8,15-16H,2,5,7,9-13,19H2,1H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: LKWAGSLXBNBLDW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[3-(2-propoxyphenyl)propyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[3-(2-propoxyphenyl)propyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[3-(2-propoxyphenyl)propyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.945907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4764279
• LogD (pH = 7.4): -0.07215297
• Log P: 2.548083
• Molar Refractivity: 88.9952 cm^3
• Polarizability: 35.11106 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.43
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8