{5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 377748
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C16H22N4O2/c1-2-3-11-7-20(8-12(11)17)16(22)10-4-5-13-14(6-10)19-15(9-21)18-13/h4-6,11-12,21H,2-3,7-9,17H2,1H3,(H,18,19)/t11-,12-/m0/s1
• InChIKey: MLIYJOBJOAATQE-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: (5-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-1H-benzimidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.715358
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6084301
• LogD (pH = 7.4): -1.5992633
• Log P: 0.21260035
• Molar Refractivity: 84.118 cm^3
• Polarizability: 33.623455 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.34
• LOG S: -2.42
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4