methyl (2S)-1-(1-{2-[(2-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)pyrrolidine-2-carboxylate

• ChemBase ID: 857087
• Molecular Formular: C27H28ClN3O5
• Molecular Mass: 509.98132
• Monoisotopic Mass: 509.17174869
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2[C@H](C(=O)OC)CCC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C27H28ClN3O5/c1-36-27(35)22-12-6-14-30(22)24(32)18-8-5-13-29(15-18)21-11-4-9-19-23(21)26(34)31(25(19)33)16-17-7-2-3-10-20(17)28/h2-4,7,9-11,18,22H,5-6,8,12-16H2,1H3/t18?,22-/m0/s1
• InChIKey: WGQFAFKSLIAISA-YSYXNDDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(1-{2-[(2-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(1-{2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carbonyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-({1-[2-(2-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinyl}carbonyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.464681
• LogD (pH = 7.4): 3.464719
• Log P: 3.4647195
• Molar Refractivity: 136.041 cm^3
• Polarizability: 51.259163 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.32
• LOG S: -5.33
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5