N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(morpholine-4-carbonyl)pyridin-2-amine

• ChemBase ID: 531474
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C(=O)(N1CCOCC1)c1cc(N[C@@H]2[C@@H]3[C@H](CC2)CCC3)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N[C@H]1CC[C@H]2[C@@H]1CCC2)N1CCOCC1
• InChI: InChI=1S/C18H25N3O2/c22-18(21-8-10-23-11-9-21)14-6-7-19-17(12-14)20-16-5-4-13-2-1-3-15(13)16/h6-7,12-13,15-16H,1-5,8-11H2,(H,19,20)/t13-,15-,16-/m0/s1
• InChIKey: PCUGDDSQMMMDGK-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(morpholine-4-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(morpholine-4-carbonyl)pyridin-2-amine
• Synonyms: 4-(morpholin-4-ylcarbonyl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8138827
• LogD (pH = 7.4): 1.8887873
• Log P: 1.8898376
• Molar Refractivity: 90.5869 cm^3
• Polarizability: 34.014637 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.04
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3