(1S,3R)-3-amino-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase ID: 378871
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C17H24N2O/c18-16-8-7-15(10-16)17(20)19-11-12-5-6-13-3-1-2-4-14(13)9-12/h5-6,9,15-16H,1-4,7-8,10-11,18H2,(H,19,20)/t15-,16+/m0/s1
• InChIKey: KDOKMZOFUMKUIV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.935766
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.47906256
• LogD (pH = 7.4): -0.07478768
• Log P: 2.5454483
• Molar Refractivity: 81.3856 cm^3
• Polarizability: 31.711796 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.23
• LOG S: -3.09
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3