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

• ChemBase ID: 694506
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: C(=O)(N1CCCC1)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)N1CCCC1
• InChI: InChI=1S/C18H25N3O/c22-18(21-10-1-2-11-21)14-8-9-19-17(12-14)20-16-7-6-13-4-3-5-15(13)16/h8-9,12-13,15-16H,1-7,10-11H2,(H,19,20)/t13-,15-,16-/m0/s1
• InChIKey: YNJROBHVLDKOQG-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4368384
• LogD (pH = 7.4): 2.5130649
• Log P: 2.5141356
• Molar Refractivity: 89.0534 cm^3
• Polarizability: 33.313385 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.78
• LOG S: -3.76
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3