[(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 353364
• Molecular Formular: C24H31ClN2O4
• Molecular Mass: 446.96694
• Monoisotopic Mass: 446.19723516
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1c(cc2c(c1)OCO2)OC)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cc2OCOc2cc1OC)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H31ClN2O4/c1-4-27-23(16-5-7-19(25)8-6-16)18(11-24(27,2)14-28)13-26-12-17-9-21-22(31-15-30-21)10-20(17)29-3/h5-10,18,23,26,28H,4,11-15H2,1-3H3/t18-,23+,24+/m1/s1
• InChIKey: SNOZDQHTLCYXLJ-DKLXNKCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-4-({[(6-methoxy-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-methyl-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777402
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5338095
• LogD (pH = 7.4): 1.1732192
• Log P: 3.4768863
• Molar Refractivity: 121.5423 cm^3
• Polarizability: 48.121563 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.5
• LOG S: -3.19
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 6