(3R,4S)-4-(propan-2-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-amine

• ChemBase ID: 532317
• Molecular Formular: C10H19N5
• Molecular Mass: 209.29136
• Monoisotopic Mass: 209.16404563
• SMILES: n1nc(c[nH]1)CN1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)Cc1nn[nH]c1)C
• InChI: InChI=1S/C10H19N5/c1-7(2)9-5-15(6-10(9)11)4-8-3-12-14-13-8/h3,7,9-10H,4-6,11H2,1-2H3,(H,12,13,14)/t9-,10+/m1/s1
• InChIKey: QWYYLRVFBLEERD-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.756552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.066942
• LogD (pH = 7.4): -1.8917046
• Log P: -0.8127764
• Molar Refractivity: 60.2053 cm^3
• Polarizability: 23.311972 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -0.07
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3