3-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine

• ChemBase ID: 510038
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: N1(Cc2c(nccc2)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H25N5/c20-19-16(4-3-9-22-19)12-24-11-15-6-7-18(24)14-23(10-15)13-17-5-1-2-8-21-17/h1-5,8-9,15,18H,6-7,10-14H2,(H2,20,22)/t15-,18+/m0/s1
• InChIKey: WIFAHCSVEPOZBF-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5278062
• LogD (pH = 7.4): 0.34909397
• Log P: 1.46798
• Molar Refractivity: 97.2627 cm^3
• Polarizability: 37.443523 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: 0.34
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4