(3R,5S)-5-[3-(piperidin-1-yl)azetidine-1-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 669719
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)N)CC(C1)N1CCCCC1
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C13H24N4O/c14-10-6-12(15-7-10)13(18)17-8-11(9-17)16-4-2-1-3-5-16/h10-12,15H,1-9,14H2/t10-,12+/m1/s1
• InChIKey: RXJBZQOFUFABLV-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[3-(piperidin-1-yl)azetidine-1-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-5-[3-(piperidin-1-yl)azetidine-1-carbonyl]pyrrolidin-3-amine
• Synonyms: (3R,5S)-5-[(3-piperidin-1-ylazetidin-1-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.209845
• LogD (pH = 7.4): -3.5957773
• Log P: -0.9540585
• Molar Refractivity: 70.5176 cm^3
• Polarizability: 28.275372 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -1.8
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2