N-[(3R,5S)-5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrrolidin-3-yl]-2-phenoxyacetamide

• ChemBase ID: 775349
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)NC(=O)COc2ccccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N[C@H]1CN[C@@H](C1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)COc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-20(14-27-18-8-2-1-3-9-18)23-17-10-19(22-11-17)21(26)24-12-15-6-4-5-7-16(15)13-24/h1-5,8-9,15-17,19,22H,6-7,10-14H2,(H,23,25)/t15-,16+,17-,19+/m1/s1
• InChIKey: ZKUPHKZYKWLJIY-NTDBWNAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrrolidin-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(3R,5S)-5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]pyrrolidin-3-yl]-2-phenoxyacetamide
• Synonyms: N-{(3R,5S)-5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]pyrrolidin-3-yl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2153184
• LogD (pH = 7.4): -0.7452732
• Log P: 0.82367176
• Molar Refractivity: 103.0618 cm^3
• Polarizability: 40.147736 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.32
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5