[(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 667668
• Molecular Formular: C10H14ClNOS
• Molecular Mass: 231.74226
• Monoisotopic Mass: 231.04846275
• SMILES: c1(c(ccs1)Cl)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1sccc1Cl
• InChI: InChI=1S/C10H14ClNOS/c11-9-3-5-14-10(9)6-12-4-1-2-8(12)7-13/h3,5,8,13H,1-2,4,6-7H2/t8-/m0/s1
• InChIKey: IAURRQBFJZJUTO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol
• Synonyms: {(2S)-1-[(3-chloro-2-thienyl)methyl]-2-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28383145
• LogD (pH = 7.4): 1.4828635
• Log P: 2.2070312
• Molar Refractivity: 59.7989 cm^3
• Polarizability: 23.357386 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -1.36
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3