N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-aminocyclopropane-1-carboxamide

• ChemBase ID: 493364
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: C1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C12H20N2O/c13-12(6-7-12)11(15)14-10-5-4-8-2-1-3-9(8)10/h8-10H,1-7,13H2,(H,14,15)/t8-,9-,10-/m0/s1
• InChIKey: RQMXMIYCGRUBBD-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-aminocyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-aminocyclopropane-1-carboxamide
• Synonyms: 1-amino-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.619945
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6343788
• LogD (pH = 7.4): 0.02410982
• Log P: 0.95050615
• Molar Refractivity: 58.2055 cm^3
• Polarizability: 23.379332 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.53
• LOG S: -1.17
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2