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

• ChemBase ID: 557407
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C1CCOCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C1CCOCC1
• InChI: InChI=1S/C16H24N2O2/c1-19-14-4-2-3-12(9-14)15-10-18(11-16(15)17)13-5-7-20-8-6-13/h2-4,9,13,15-16H,5-8,10-11,17H2,1H3/t15-,16+/m1/s1
• InChIKey: QCPICBROWFVFQG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(3-methoxyphenyl)-1-(oxan-4-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-(3-methoxyphenyl)-1-(oxan-4-yl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-(3-methoxyphenyl)-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7497532
• LogD (pH = 7.4): -1.5011765
• Log P: 0.7580299
• Molar Refractivity: 79.9546 cm^3
• Polarizability: 31.629713 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -2.64
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 3