(3R,4S)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase ID: 556144
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C1CCCC1
• InChI: InChI=1S/C16H24N2O/c1-19-14-8-4-5-12(9-14)15-10-18(11-16(15)17)13-6-2-3-7-13/h4-5,8-9,13,15-16H,2-3,6-7,10-11,17H2,1H3/t15-,16+/m1/s1
• InChIKey: HFBAUFMGDVFBFZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-cyclopentyl-4-(3-methoxyphenyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4601698
• LogD (pH = 7.4): -0.22253275
• Log P: 2.1515458
• Molar Refractivity: 77.8923 cm^3
• Polarizability: 30.95558 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -2.23
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3