1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline

• ChemBase ID: 453613
• Molecular Formular: C24H24FN3O
• Molecular Mass: 389.4652632
• Monoisotopic Mass: 389.19034062
• SMILES: N1(C(=O)c2c3c(ccn2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C24H24FN3O/c25-20-8-5-17(6-9-20)13-27-14-18-7-10-21(16-27)28(15-18)24(29)23-22-4-2-1-3-19(22)11-12-26-23/h1-6,8-9,11-12,18,21H,7,10,13-16H2/t18-,21+/m0/s1
• InChIKey: SANIXTOKGNDAKR-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline
• Synonyms: 1-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}isoquinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -4.63
• Polar Surface Area: 36.44 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5170456
• LogD (pH = 7.4): 3.226743
• Log P: 3.7132738
• Molar Refractivity: 111.5516 cm^3
• Polarizability: 43.827618 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3