(2S,4R)-4-(2-cyclopentylacetamido)-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 353681
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)([C@H]1NC[C@@H](C1)NC(=O)CC1CCCC1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N[C@H]1CN[C@@H](C1)C(=O)N(Cc1cccc2c1ccnc2)C)CC1CCCC1
• InChI: InChI=1S/C23H30N4O2/c1-27(15-18-8-4-7-17-13-24-10-9-20(17)18)23(29)21-12-19(14-25-21)26-22(28)11-16-5-2-3-6-16/h4,7-10,13,16,19,21,25H,2-3,5-6,11-12,14-15H2,1H3,(H,26,28)/t19-,21+/m1/s1
• InChIKey: AZBHOWJGXDUEFC-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(2-cyclopentylacetamido)-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(2-cyclopentylacetamido)-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.623385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6872342
• LogD (pH = 7.4): -0.10924159
• Log P: 1.4613478
• Molar Refractivity: 112.1813 cm^3
• Polarizability: 45.209835 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.73
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6