4-(4-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 372075
• Molecular Formular: C18H29NO3
• Molecular Mass: 307.42776
• Monoisotopic Mass: 307.21474379
• SMILES: N1(C[C@H]([C@@H](C1)CO)CO)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO3/c1-18(2,22)8-7-14-3-5-15(6-4-14)9-19-10-16(12-20)17(11-19)13-21/h3-6,16-17,20-22H,7-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: SCLOZPVDQYPMKO-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(4-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-(4-{[(3S*,4S*)-3,4-bis(hydroxymethyl)-1-pyrrolidinyl]methyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.928595
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.337352
• LogD (pH = 7.4): -0.8086826
• Log P: 0.9231737
• Molar Refractivity: 89.9736 cm^3
• Polarizability: 35.000877 Å^3
• Polar Surface Area: 63.93 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: 0.29
• LOG S: -0.68
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 7