(1R,3S)-3-amino-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide

• ChemBase ID: 346424
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: C(=O)(N(Cc1cscc1)CCOC)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: COCCN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1cscc1
• InChI: InChI=1S/C15H24N2O2S/c1-19-7-6-17(10-12-5-8-20-11-12)15(18)13-3-2-4-14(16)9-13/h5,8,11,13-14H,2-4,6-7,9-10,16H2,1H3/t13-,14+/m1/s1
• InChIKey: HFZWSDLRKRNQOX-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-(2-methoxyethyl)-N-(3-thienylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5296199
• LogD (pH = 7.4): -1.1257654
• Log P: 1.4949052
• Molar Refractivity: 81.5504 cm^3
• Polarizability: 31.937817 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.55
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6