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

• ChemBase ID: 464340
• Molecular Formular: C23H29ClN2O3
• Molecular Mass: 416.94096
• Monoisotopic Mass: 416.18667048
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1c2OCOc2ccc1)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cccc2c1OCO2)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O3/c1-3-26-21(16-7-9-19(24)10-8-16)18(11-23(26,2)14-27)13-25-12-17-5-4-6-20-22(17)29-15-28-20/h4-10,18,21,25,27H,3,11-15H2,1-2H3/t18-,21+,23+/m1/s1
• InChIKey: UOTWNGAPCSZWCF-JZWVFAODSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3930365
• LogD (pH = 7.4): 1.2752383
• Log P: 3.6345575
• Molar Refractivity: 115.0791 cm^3
• Polarizability: 45.599133 Å^3
• Polar Surface Area: 53.96 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: 4.51
• LOG S: -3.37
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6