(3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)pyrrolidin-3-amine

• ChemBase ID: 830121
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1occc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccco1
• InChI: InChI=1S/C12H18N2O/c13-12-8-14(6-10-2-1-5-15-10)7-11(12)9-3-4-9/h1-2,5,9,11-12H,3-4,6-8,13H2/t11-,12+/m1/s1
• InChIKey: SGJBIAMEKJDJLO-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(2-furylmethyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.430828
• LogD (pH = 7.4): -1.4583768
• Log P: 0.8732927
• Molar Refractivity: 59.2718 cm^3
• Polarizability: 23.516674 Å^3
• Polar Surface Area: 42.4 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: 1.05
• LOG S: -0.59
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 3