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

• ChemBase ID: 851147
• Molecular Formular: C21H31ClN4O
• Molecular Mass: 390.95004
• Monoisotopic Mass: 390.21863931
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1c(n(nc1)C)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cnn(c1C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN4O/c1-5-26-20(16-6-8-19(22)9-7-16)17(10-21(26,3)14-27)11-23-12-18-13-24-25(4)15(18)2/h6-9,13,17,20,23,27H,5,10-12,14H2,1-4H3/t17-,20+,21+/m1/s1
• InChIKey: KTMMYTDPSHLCTH-QMMLZNLJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.444339
• LogD (pH = 7.4): 0.10155741
• Log P: 2.6387455
• Molar Refractivity: 123.3653 cm^3
• Polarizability: 43.466984 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.28
• LOG S: -3.67
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6