(1R,5S,6S)-6-(4-propylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 759908
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1ncccc1)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H28N4O/c1-2-7-21-8-10-23(11-9-21)19(24)18-16-13-22(14-17(16)18)12-15-5-3-4-6-20-15/h3-6,16-18H,2,7-14H2,1H3/t16-,17+,18+
• InChIKey: PDISBTYHYCYDSM-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-(4-propylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-(4-propylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-[(4-propylpiperazin-1-yl)carbonyl]-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.432023
• LogD (pH = 7.4): -0.13947709
• Log P: 0.59549457
• Molar Refractivity: 95.1808 cm^3
• Polarizability: 37.285072 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -0.72
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5