(3R,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 396062
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C1(C(=O)N2C[C@@H]([C@H](C2)N)CCC)(CC1)c1ccc(cc1)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)C1(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O2/c1-3-4-13-11-20(12-16(13)19)17(21)18(9-10-18)14-5-7-15(22-2)8-6-14/h5-8,13,16H,3-4,9-12,19H2,1-2H3/t13-,16-/m0/s1
• InChIKey: POQATIICKHYBFG-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7312861
• LogD (pH = 7.4): 0.26645342
• Log P: 2.248686
• Molar Refractivity: 86.8525 cm^3
• Polarizability: 34.37728 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.46
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5