(2S,4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 338450
• Molecular Formular: C12H19ClN4O2
• Molecular Mass: 286.75786
• Monoisotopic Mass: 286.11965355
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1[nH]nc(c1Cl)C)N(C)C
• InChI: InChI=1S/C12H19ClN4O2/c1-7-11(13)9(15-14-7)6-17-5-8(16(2)3)4-10(17)12(18)19/h8,10H,4-6H2,1-3H3,(H,14,15)(H,18,19)/t8-,10+/m1/s1
• InChIKey: TWNBXNJSKZQDGW-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• Synonyms: (4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(dimethylamino)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9089093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2085567
• LogD (pH = 7.4): -2.2020795
• Log P: -2.20064
• Molar Refractivity: 73.9775 cm^3
• Polarizability: 28.435553 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -3.98
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4