(1S,3R)-3-amino-N-[(5-chloro-2-propoxyphenyl)methyl]cyclopentane-1-carboxamide

• ChemBase ID: 817963
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: C(=O)(NCc1c(ccc(c1)Cl)OCCC)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)[C@H]1CC[C@H](C1)N)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-2-7-21-15-6-4-13(17)8-12(15)10-19-16(20)11-3-5-14(18)9-11/h4,6,8,11,14H,2-3,5,7,9-10,18H2,1H3,(H,19,20)/t11-,14+/m0/s1
• InChIKey: ZYQRGDSMGLSFDT-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[(5-chloro-2-propoxyphenyl)methyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[(5-chloro-2-propoxyphenyl)methyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(5-chloro-2-propoxybenzyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8012705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.605613
• LogD (pH = 7.4): -0.20133658
• Log P: 2.4188979
• Molar Refractivity: 84.444 cm^3
• Polarizability: 33.284798 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.35
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6