(1S,3R)-3-amino-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentane-1-carboxamide

• ChemBase ID: 627098
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCO)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: OCCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1sccc1C
• InChI: InChI=1S/C14H22N2O2S/c1-10-4-7-19-13(10)9-16(5-6-17)14(18)11-2-3-12(15)8-11/h4,7,11-12,17H,2-3,5-6,8-9,15H2,1H3/t11-,12+/m0/s1
• InChIKey: VSPNMENZPRCOHE-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9714401
• LogD (pH = 7.4): -1.5671626
• Log P: 1.0530709
• Molar Refractivity: 77.0235 cm^3
• Polarizability: 29.949755 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.79
• LOG S: -1.94
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5