N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 629290
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H23NO2/c20-18(19-16-8-6-12-3-1-5-15(12)16)14-7-9-17-13(11-14)4-2-10-21-17/h7,9,11-12,15-16H,1-6,8,10H2,(H,19,20)/t12-,15-,16-/m0/s1
• InChIKey: AOYQDYBNJVWCEK-RCBQFDQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]chromane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.225373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.361884
• LogD (pH = 7.4): 3.3618846
• Log P: 3.3618846
• Molar Refractivity: 82.6391 cm^3
• Polarizability: 31.826675 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.23
• LOG S: -4.89
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2