(3S,4S)-1-(propan-2-yl)-4-[(5-propyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-3-ol

• ChemBase ID: 352438
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: c1(oc(nn1)CCC)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: CCCc1nnc(o1)N[C@H]1CN(C[C@@H]1O)C(C)C
• InChI: InChI=1S/C12H22N4O2/c1-4-5-11-14-15-12(18-11)13-9-6-16(8(2)3)7-10(9)17/h8-10,17H,4-7H2,1-3H3,(H,13,15)/t9-,10-/m0/s1
• InChIKey: ONTPXIZGDVYXSK-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(propan-2-yl)-4-[(5-propyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-isopropyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-isopropyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.162105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8849318
• LogD (pH = 7.4): -0.48366576
• Log P: 0.4298176
• Molar Refractivity: 71.1695 cm^3
• Polarizability: 26.368338 Å^3
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -0.7
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 5