1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 401497
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: N1(C(=O)CCc2cnccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCc1cccnc1
• InChI: InChI=1S/C15H23N3O/c1-2-4-13-10-18(11-14(13)16)15(19)7-6-12-5-3-8-17-9-12/h3,5,8-9,13-14H,2,4,6-7,10-11,16H2,1H3/t13-,14-/m0/s1
• InChIKey: YVXQSGZEOOVEHK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: (3R*,4S*)-4-propyl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.073907
• LogD (pH = 7.4): -0.98559093
• Log P: 0.9979788
• Molar Refractivity: 75.5601 cm^3
• Polarizability: 29.850138 Å^3
• Polar Surface Area: 59.22 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: 1.23
• LOG S: -0.86
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5