(3R,4S)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 790545
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)C(C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C)C
• InChI: InChI=1S/C15H25N3O2/c1-9(2)5-11-6-14(20-17-11)15(19)18-7-12(10(3)4)13(16)8-18/h6,9-10,12-13H,5,7-8,16H2,1-4H3/t12-,13+/m1/s1
• InChIKey: QHOCMVZMVYSPRE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4976346
• LogD (pH = 7.4): -0.49358958
• Log P: 1.4814079
• Molar Refractivity: 78.6997 cm^3
• Polarizability: 30.13853 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -1.72
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4