(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 820364
• Molecular Formular: C12H24N2O
• Molecular Mass: 212.33176
• Monoisotopic Mass: 212.1888634
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C1CCOCC1)C
• InChI: InChI=1S/C12H24N2O/c1-9(2)11-7-14(8-12(11)13)10-3-5-15-6-4-10/h9-12H,3-8,13H2,1-2H3/t11-,12+/m1/s1
• InChIKey: QKMLZUVHFQFFAA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.777416
• LogD (pH = 7.4): -2.7715666
• Log P: 0.51348495
• Molar Refractivity: 62.546 cm^3
• Polarizability: 25.1236 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -2.1
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2