1-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase ID: 482549
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H24N2OS/c1-12-5-13(2)7-15(6-12)10-20-11-16(19)18-4-3-14(8-17)9-18/h5-7,14H,3-4,8-11,17H2,1-2H3
• InChIKey: XGWVTXYLGDWYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• Synonyms: 1-(1-{[(3,5-dimethylbenzyl)thio]acetyl}pyrrolidin-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0622911
• LogD (pH = 7.4): -0.34801352
• Log P: 1.9469429
• Molar Refractivity: 86.9837 cm^3
• Polarizability: 33.66524 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.58
• LOG S: -3.54
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5