4-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperazin-2-one

• ChemBase ID: 406863
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)CN2CC(=O)NCC2)[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)CN1CCNC(=O)C1
• InChI: InChI=1S/C21H30N4O3/c1-28-19-6-3-16(4-7-19)10-24-11-17-2-5-18(13-24)25(12-17)21(27)15-23-9-8-22-20(26)14-23/h3-4,6-7,17-18H,2,5,8-15H2,1H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: DRGOJXFUAHOPNI-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperazin-2-one
• IUPAC Traditional name: 4-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperazin-2-one
• Synonyms: 4-{2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.230537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6303685
• LogD (pH = 7.4): -0.80533385
• Log P: 0.01576169
• Molar Refractivity: 107.4701 cm^3
• Polarizability: 41.914906 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -2.38
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5