methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 321324
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N1(C(=O)Cc2n[nH]c3c2cccc3)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1n[nH]c2c1cccc2)N(C)C
• InChI: InChI=1S/C17H22N4O3/c1-20(2)11-8-15(17(23)24-3)21(10-11)16(22)9-14-12-6-4-5-7-13(12)18-19-14/h4-7,11,15H,8-10H2,1-3H3,(H,18,19)/t11-,15+/m1/s1
• InChIKey: FJEZPQZRUPKBGU-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-(dimethylamino)-1-(1H-indazol-3-ylacetyl)pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8254206
• LogD (pH = 7.4): -0.05216062
• Log P: 0.76299584
• Molar Refractivity: 89.809 cm^3
• Polarizability: 35.823776 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.31
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5