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

• ChemBase ID: 640635
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)[C@H]2NC[C@H](NC(=O)c3ccc(cc3)OC)C2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H27N3O3/c1-27-18-8-6-14(7-9-18)20(25)23-17-10-19(22-11-17)21(26)24-12-15-4-2-3-5-16(15)13-24/h2-3,6-9,15-17,19,22H,4-5,10-13H2,1H3,(H,23,25)/t15-,16+,17-,19+/m1/s1
• InChIKey: SCYSOZPJDLJOKT-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]-4-methoxybenzamide
• IUPAC Traditional name: N-[(3R,5S)-5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]pyrrolidin-3-yl]-4-methoxybenzamide
• Synonyms: N-{(3R,5S)-5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]pyrrolidin-3-yl}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.151965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0355566
• LogD (pH = 7.4): -0.56525654
• Log P: 1.0032713
• Molar Refractivity: 104.2334 cm^3
• Polarizability: 39.93002 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.35
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4