1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 855756
• Molecular Formular: C13H23N5O
• Molecular Mass: 265.35462
• Monoisotopic Mass: 265.19026038
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C13H23N5O/c1-2-4-11-7-17(8-12(11)14)13(19)5-3-6-18-10-15-9-16-18/h9-12H,2-8,14H2,1H3/t11-,12-/m0/s1
• InChIKey: DJVJFAVNFPOZHN-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: (3R*,4S*)-4-propyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1018872
• LogD (pH = 7.4): -2.1039188
• Log P: -0.121668056
• Molar Refractivity: 85.4249 cm^3
• Polarizability: 28.528612 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -2.4
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6