[(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-({[(2-methyl-1H-imidazol-4-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 554099
• Molecular Formular: C20H29ClN4O
• Molecular Mass: 376.92346
• Monoisotopic Mass: 376.20298925
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1nc([nH]c1)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1c[nH]c(n1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4O/c1-4-25-19(15-5-7-17(21)8-6-15)16(9-20(25,3)13-26)10-22-11-18-12-23-14(2)24-18/h5-8,12,16,19,22,26H,4,9-11,13H2,1-3H3,(H,23,24)/t16-,19+,20+/m1/s1
• InChIKey: YIQULDURJHSVKG-UXPWSPDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-({[(2-methyl-1H-imidazol-4-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-({[(2-methyl-1H-imidazol-4-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-({[(2-methyl-1H-imidazol-4-yl)methyl]amino}methyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4257965
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7433422
• LogD (pH = 7.4): 0.040924333
• Log P: 2.0973907
• Molar Refractivity: 106.1855 cm^3
• Polarizability: 41.714436 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.04
• LOG S: -3.1
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 6