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

• ChemBase ID: 352402
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@@H]1(C(=O)N2CC(=O)N(c3c(OC)cccc3)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C19H25N3O3/c1-25-15-5-3-2-4-14(15)22-9-8-21(11-16(22)23)19(24)17-12-6-7-13(10-12)18(17)20/h2-5,12-13,17-18H,6-11,20H2,1H3/t12-,13+,17-,18+/m1/s1
• InChIKey: GCHWNMNKJUTLNW-OBQMCUGOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5984159
• LogD (pH = 7.4): -1.6158087
• Log P: 0.38372558
• Molar Refractivity: 93.2235 cm^3
• Polarizability: 36.701317 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.63
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3