(3R,4S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 677463
• Molecular Formular: C11H20N4O
• Molecular Mass: 224.3027
• Monoisotopic Mass: 224.16371128
• SMILES: n1c(onc1C)CN1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: Cc1noc(n1)CN1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C11H20N4O/c1-7(2)9-4-15(5-10(9)12)6-11-13-8(3)14-16-11/h7,9-10H,4-6,12H2,1-3H3/t9-,10+/m1/s1
• InChIKey: KNTARTQFZOLQKE-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6298866
• LogD (pH = 7.4): -1.4180702
• Log P: 0.77494687
• Molar Refractivity: 63.2506 cm^3
• Polarizability: 24.26051 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -0.49
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3