methyl (2S,4S)-4-(2,3-dihydro-1,4-benzodioxine-5-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 643480
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)c2c(OCCO2)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C16H20N2O5/c1-18-9-10(8-12(18)16(20)21-2)17-15(19)11-4-3-5-13-14(11)23-7-6-22-13/h3-5,10,12H,6-9H2,1-2H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: LNNJONGKNCUKMO-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2,3-dihydro-1,4-benzodioxine-5-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(2,3-dihydro-1,4-benzodioxine-5-amido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-[(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)amino]-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.893038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.053224083
• LogD (pH = 7.4): 0.35465708
• Log P: 0.36337474
• Molar Refractivity: 82.1752 cm^3
• Polarizability: 31.995205 Å^3
• Polar Surface Area: 77.1 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: 1.38
• LOG S: -2.71
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4