(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 563311
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(c(n(nc1)CC=C)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: C=CCn1ncc(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H32N4O/c1-4-11-27-18(2)21(12-24-27)16-26-15-20-5-8-22(26)17-25(14-20)13-19-6-9-23(28-3)10-7-19/h4,6-7,9-10,12,20,22H,1,5,8,11,13-17H2,2-3H3/t20-,22+/m0/s1
• InChIKey: FIEJRHOQUZDWLY-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22678325
• LogD (pH = 7.4): 2.2683861
• Log P: 3.2573214
• Molar Refractivity: 126.7638 cm^3
• Polarizability: 44.476555 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -3.29
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7