methyl (2S,4R)-4-[3-(1H-1,2,3-benzotriazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 824726
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1nc2c(n1CCC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H21N5O3/c1-20-10-11(9-14(20)16(23)24-2)17-15(22)7-8-21-13-6-4-3-5-12(13)18-19-21/h3-6,11,14H,7-10H2,1-2H3,(H,17,22)/t11-,14+/m1/s1
• InChIKey: GYFDYQMKCHSYGG-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[3-(1H-1,2,3-benzotriazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[3-(1,2,3-benzotriazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-{[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.377339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24275805
• LogD (pH = 7.4): 0.3432497
• Log P: 0.3593678
• Molar Refractivity: 97.9617 cm^3
• Polarizability: 34.968056 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -2.46
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6