(2S,4R)-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 739006
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: n1n(cc(n1)C1CCCC1)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: CC(NC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C1CCCC1)C
• InChI: InChI=1S/C15H25N5O/c1-10(2)17-15(21)13-7-12(8-16-13)20-9-14(18-19-20)11-5-3-4-6-11/h9-13,16H,3-8H2,1-2H3,(H,17,21)/t12-,13+/m1/s1
• InChIKey: DSLXCNRMVYZFMC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(4-cyclopentyl-1,2,3-triazol-1-yl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8106872
• LogD (pH = 7.4): -0.44688737
• Log P: 1.2843882
• Molar Refractivity: 91.5183 cm^3
• Polarizability: 31.40991 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.06
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4