(3R,4S)-4-cyclopropyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine

• ChemBase ID: 679157
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H22N2O/c1-18-13-4-2-3-11(7-13)8-17-9-14(12-5-6-12)15(16)10-17/h2-4,7,12,14-15H,5-6,8-10,16H2,1H3/t14-,15+/m1/s1
• InChIKey: YSPFPSOHAWWMHM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(3-methoxybenzyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7919543
• LogD (pH = 7.4): -0.7346755
• Log P: 1.6553748
• Molar Refractivity: 73.3441 cm^3
• Polarizability: 29.188328 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -1.53
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4