(3R,4S)-1-(furan-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 690246
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: N1(C(=O)c2cocc2)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)c1ccoc1)C
• InChI: InChI=1S/C12H18N2O2/c1-8(2)10-5-14(6-11(10)13)12(15)9-3-4-16-7-9/h3-4,7-8,10-11H,5-6,13H2,1-2H3/t10-,11+/m1/s1
• InChIKey: CTORVOPBJIJOAS-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(furan-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(furan-3-carbonyl)-4-isopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(3-furoyl)-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 61.5256 cm^3
• Polarizability: 23.72642 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2054331
• LogD (pH = 7.4): -1.2014183
• Log P: 0.77361315

供应商提供(Chembridge)

• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -1.53