7-chloro-2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 588017
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: n12c(nc(cc1=O)CN1C[C@@H]3N(C[C@H](C1)CC3)CC1CCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H27ClN4O/c22-17-5-7-20-23-18(8-21(27)26(20)12-17)13-24-9-16-4-6-19(14-24)25(11-16)10-15-2-1-3-15/h5,7-8,12,15-16,19H,1-4,6,9-11,13-14H2/t16-,19+/m0/s1
• InChIKey: RFTMXOYNPXOBLD-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 7-chloro-2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 7-chloro-2-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1639504
• LogD (pH = 7.4): 1.0087391
• Log P: 2.5529237
• Molar Refractivity: 111.1494 cm^3
• Polarizability: 41.85916 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -4.46
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4