N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 776740
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H23N3O2/c22-17(20-16-8-7-12-3-2-6-15(12)16)13-4-1-5-14(11-13)21-10-9-19-18(21)23/h1,4-5,11-12,15-16H,2-3,6-10H2,(H,19,23)(H,20,22)/t12-,15-,16-/m0/s1
• InChIKey: ZBFIOFRRLQOFEV-RCBQFDQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.677258
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8554804
• LogD (pH = 7.4): 1.8554807
• Log P: 1.8554808
• Molar Refractivity: 87.8486 cm^3
• Polarizability: 33.568523 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.71
• LOG S: -2.95
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3