(1R,3S)-3-(2,3-dihydro-1H-isoindole-2-carbonyl)-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide

• ChemBase ID: 653181
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)[C@@]2(C([C@H](C(=O)N(C)C)CC2)(C)C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)N1Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C20H28N2O2/c1-19(2)16(17(23)21(4)5)10-11-20(19,3)18(24)22-12-14-8-6-7-9-15(14)13-22/h6-9,16H,10-13H2,1-5H3/t16-,20+/m0/s1
• InChIKey: BGCPCSPZGZYTJR-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2,3-dihydro-1H-isoindole-2-carbonyl)-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• Synonyms: (1R*,3S*)-3-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-N,N,2,2,3-pentamethylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5679293
• LogD (pH = 7.4): 2.5679324
• Log P: 2.5679324
• Molar Refractivity: 95.4079 cm^3
• Polarizability: 37.06096 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.41
• LOG S: -3.65
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2