(2S,4S)-4-amino-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 513310
• Molecular Formular: C14H22ClN5O2
• Molecular Mass: 327.80978
• Monoisotopic Mass: 327.14620265
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)CCn1ncc(c1)Cl)N)C
• InChI: InChI=1S/C14H22ClN5O2/c1-9(2)18-14(22)12-5-11(16)8-20(12)13(21)3-4-19-7-10(15)6-17-19/h6-7,9,11-12H,3-5,8,16H2,1-2H3,(H,18,22)/t11-,12-/m0/s1
• InChIKey: FLKAASALYSGUMX-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(4-chloropyrazol-1-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5478969
• LogD (pH = 7.4): -2.3460922
• Log P: -0.6081698
• Molar Refractivity: 94.3984 cm^3
• Polarizability: 32.58476 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -2.89
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5