1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 614948
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)CCn2cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCn1cccc1
• InChI: InChI=1S/C22H29N3O2/c1-27-21-8-5-18(6-9-21)14-24-15-19-4-7-20(17-24)25(16-19)22(26)10-13-23-11-2-3-12-23/h2-3,5-6,8-9,11-12,19-20H,4,7,10,13-17H2,1H3/t19-,20+/m0/s1
• InChIKey: KKWURYPFXKNIJJ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrrol-1-yl)propan-1-one
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-(1H-pyrrol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16899666
• LogD (pH = 7.4): 1.5967865
• Log P: 2.616219
• Molar Refractivity: 107.0604 cm^3
• Polarizability: 41.68179 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -4.42
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 6