(3R,4S)-1-(naphthalene-1-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 608308
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C18H22N2O/c1-2-6-14-11-20(12-17(14)19)18(21)16-10-5-8-13-7-3-4-9-15(13)16/h3-5,7-10,14,17H,2,6,11-12,19H2,1H3/t14-,17-/m0/s1
• InChIKey: SQSIKJXIUIVRMO-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(naphthalene-1-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(naphthalene-1-carbonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(1-naphthoyl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19953756
• LogD (pH = 7.4): 0.7984792
• Log P: 2.7803938
• Molar Refractivity: 85.5148 cm^3
• Polarizability: 34.41953 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.44
• LOG S: -3.34
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3