4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 625524
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: [C@@H]1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C20H27N3O3/c1-26-16-4-2-3-13(9-16)11-22-7-8-23(12-17(22)24)20(25)18-14-5-6-15(10-14)19(18)21/h2-4,9,14-15,18-19H,5-8,10-12,21H2,1H3/t14-,15+,18-,19+/m1/s1
• InChIKey: NZFAWXSRQOKCNV-OHQAAIJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-{[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.41652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5319011
• LogD (pH = 7.4): -1.5492941
• Log P: 0.45024025
• Molar Refractivity: 98.0585 cm^3
• Polarizability: 38.547535 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.43
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4