(1-{[2-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase ID: 494271
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C17H26N2O/c18-11-14-9-10-19(12-14)13-15-5-1-4-8-17(15)20-16-6-2-3-7-16/h1,4-5,8,14,16H,2-3,6-7,9-13,18H2
• InChIKey: XMJXTTUVJYTRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[2-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• Synonyms: ({1-[2-(cyclopentyloxy)benzyl]pyrrolidin-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9459066
• LogD (pH = 7.4): -0.7844792
• Log P: 2.3804398
• Molar Refractivity: 82.9771 cm^3
• Polarizability: 32.879555 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -2.42
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5