3-{[(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)amino]methyl}pyrrolidin-3-ol

• ChemBase ID: 830571
• Molecular Formular: C14H21ClN2OS
• Molecular Mass: 300.84734
• Monoisotopic Mass: 300.10631198
• SMILES: C1(CCNC1)(O)CNCCSCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSCCNCC1(O)CNCC1
• InChI: InChI=1S/C14H21ClN2OS/c15-13-3-1-2-12(8-13)9-19-7-6-17-11-14(18)4-5-16-10-14/h1-3,8,16-18H,4-7,9-11H2
• InChIKey: NOUBQCJOVYJBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)amino]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-{[(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)amino]methyl}pyrrolidin-3-ol
• Synonyms: 3-[({2-[(3-chlorobenzyl)thio]ethyl}amino)methyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025448
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.138061
• LogD (pH = 7.4): -2.1325033
• Log P: 1.6416956
• Molar Refractivity: 82.7588 cm^3
• Polarizability: 32.92531 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.37
• LOG S: -1.56
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7