4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 644491
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C14H22N4O/c1-3-4-11-8-18(9-12(11)15)14(19)10-5-6-17-13(7-10)16-2/h5-7,11-12H,3-4,8-9,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
• InChIKey: YTQDNNNZHOYVNR-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• Synonyms: 4-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.428086
• LogD (pH = 7.4): -1.3426799
• Log P: 0.6404804
• Molar Refractivity: 77.415 cm^3
• Polarizability: 28.932533 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -1.66
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4