(1S,6R)-3-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 783198
• Molecular Formular: C17H21ClN4
• Molecular Mass: 316.82844
• Monoisotopic Mass: 316.14547437
• SMILES: n1(c(CN2C[C@H]3N[C@@H](CC2)CC3)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H21ClN4/c18-13-3-6-17(19-10-13)22-8-1-2-16(22)12-21-9-7-14-4-5-15(11-21)20-14/h1-3,6,8,10,14-15,20H,4-5,7,9,11-12H2/t14-,15+/m1/s1
• InChIKey: GQIZBNCHKFWHCN-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9951376
• LogD (pH = 7.4): -0.2719189
• Log P: 2.8263552
• Molar Refractivity: 99.6942 cm^3
• Polarizability: 34.931282 Å^3
• Polar Surface Area: 33.09 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: 2.66
• LOG S: -2.78
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3