(1S,3R)-3-amino-N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)cyclopentane-1-carboxamide

• ChemBase ID: 492524
• Molecular Formular: C15H21ClN2OS
• Molecular Mass: 312.85804
• Monoisotopic Mass: 312.10631198
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C15H21ClN2OS/c16-13-3-1-2-11(8-13)10-20-7-6-18-15(19)12-4-5-14(17)9-12/h1-3,8,12,14H,4-7,9-10,17H2,(H,18,19)/t12-,14+/m0/s1
• InChIKey: BGAGFYOAHHWDBZ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-{2-[(3-chlorobenzyl)thio]ethyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.099898
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.63868093
• LogD (pH = 7.4): -0.23440534
• Log P: 2.38583
• Molar Refractivity: 85.8833 cm^3
• Polarizability: 33.830746 Å^3
• Polar Surface Area: 55.12 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 1.51
• LOG S: -2.77
• Polar Surface Area: 55.12 Å^2