methyl (2S,4R)-1-methyl-4-(1-methyl-1H-1,2,3-benzotriazole-5-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 703775
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1nc2c(n1C)ccc(C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC)c2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H19N5O3/c1-19-8-10(7-13(19)15(22)23-3)16-14(21)9-4-5-12-11(6-9)17-18-20(12)2/h4-6,10,13H,7-8H2,1-3H3,(H,16,21)/t10-,13+/m1/s1
• InChIKey: XSRXYPCKXFYRPV-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-(1-methyl-1H-1,2,3-benzotriazole-5-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-(1-methyl-1,2,3-benzotriazole-5-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-{[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12785904
• LogD (pH = 7.4): 0.29280478
• Log P: 0.30195463
• Molar Refractivity: 94.4339 cm^3
• Polarizability: 32.8436 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.55
• LOG S: -1.99
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4