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

• ChemBase ID: 462577
• Molecular Formular: C27H28ClN3O5
• Molecular Mass: 509.98132
• Monoisotopic Mass: 509.17174869
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2[C@H](C(=O)OC)CCC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C27H28ClN3O5/c1-36-27(35)22-10-5-13-30(22)24(32)17-11-14-29(15-12-17)21-9-4-7-19-23(21)26(34)31(25(19)33)16-18-6-2-3-8-20(18)28/h2-4,6-9,17,22H,5,10-16H2,1H3/t22-/m0/s1
• InChIKey: GGPHMIRNDWVVSX-QFIPXVFZSA-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-4-carbonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(1-{2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carbonyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-({1-[2-(2-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinyl}carbonyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.308691
• LogD (pH = 7.4): 3.3088105
• Log P: 3.3088121
• Molar Refractivity: 136.195 cm^3
• Polarizability: 51.25919 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: 4.23
• LOG S: -5.28
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5