(1R,3S)-3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide

• ChemBase ID: 818234
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: N1(C(=O)[C@@]2(C([C@H](C(=O)N(C)C)CC2)(C)C)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)N(C)C
• InChI: InChI=1S/C20H32N2O2/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/h6-7,14-16H,8-13H2,1-5H3/t14-,15+,16-,20+/m0/s1
• InChIKey: NQAXPLOCJHCXTD-KSVNGYGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• Synonyms: (1R*,3S*)-3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-N,N,2,2,3-pentamethylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2914433
• LogD (pH = 7.4): 2.2914646
• Log P: 2.2914648
• Molar Refractivity: 97.2413 cm^3
• Polarizability: 37.553074 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: 2.73
• LOG S: -3.96
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2