[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 573690
• Molecular Formular: C19H35N5O
• Molecular Mass: 349.5141
• Monoisotopic Mass: 349.28416077
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]([C@@H](C1)CN1CCCN(CC1)C)CO
• InChI: InChI=1S/C19H35N5O/c1-3-6-24-9-5-20-19(24)15-23-13-17(18(14-23)16-25)12-22-8-4-7-21(2)10-11-22/h5,9,17-18,25H,3-4,6-8,10-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: SDCLTQYQHMUMOC-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.1502686
• LogD (pH = 7.4): -2.5162835
• Log P: -0.06632938
• Molar Refractivity: 103.8381 cm^3
• Polarizability: 40.26791 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -0.96
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 7