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

• ChemBase ID: 823256
• Molecular Formular: C11H20N4
• Molecular Mass: 208.3033
• Monoisotopic Mass: 208.16879666
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)Cc1nc[nH]c1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)Cc1nc[nH]c1)C
• InChI: InChI=1S/C11H20N4/c1-8(2)10-5-15(6-11(10)12)4-9-3-13-7-14-9/h3,7-8,10-11H,4-6,12H2,1-2H3,(H,13,14)/t10-,11+/m1/s1
• InChIKey: QIJVUVGWRSFOBM-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6188962
• LogD (pH = 7.4): -1.9895675
• Log P: 0.23977382
• Molar Refractivity: 61.1157 cm^3
• Polarizability: 24.199034 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.02
• LOG S: 0.27
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3