4-(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 655391
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO2/c1-18(2,20)11-10-15-6-8-16(9-7-15)13-19-12-4-5-17(19)14-21-3/h6-9,17,20H,4-5,10-14H2,1-3H3/t17-/m0/s1
• InChIKey: DZSKGJDERMLQHX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34419408
• LogD (pH = 7.4): 1.0540498
• Log P: 2.9962635
• Molar Refractivity: 88.0843 cm^3
• Polarizability: 34.467888 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -2.2
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7