(1S,3R)-3-amino-N-(3-methylcinnolin-5-yl)cyclopentane-1-carboxamide

• ChemBase ID: 748312
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: C(=O)(Nc1c2c(nnc(c2)C)ccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C15H18N4O/c1-9-7-12-13(3-2-4-14(12)19-18-9)17-15(20)10-5-6-11(16)8-10/h2-4,7,10-11H,5-6,8,16H2,1H3,(H,17,20)/t10-,11+/m0/s1
• InChIKey: DEHCOBDVVAKFRX-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(3-methylcinnolin-5-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(3-methylcinnolin-5-yl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(3-methyl-5-cinnolinyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.12358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.33225
• LogD (pH = 7.4): -1.92471
• Log P: 0.6955443
• Molar Refractivity: 79.2253 cm^3
• Polarizability: 30.874046 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -2.53
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2