4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(3-methoxybenzoyl)piperidine

• ChemBase ID: 820906
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)c3cc(OC)ccc3)CC2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C21H29N3O3/c1-22-9-6-17-13-24(14-19(17)22)20(25)15-7-10-23(11-8-15)21(26)16-4-3-5-18(12-16)27-2/h3-5,12,15,17,19H,6-11,13-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: BVRCHLDDFWPKFV-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(3-methoxybenzoyl)piperidine
• Synonyms: (3aS,6aS)-5-{[1-(3-methoxybenzoyl)piperidin-4-yl]carbonyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0995064
• LogD (pH = 7.4): -0.35354933
• Log P: 0.7997242
• Molar Refractivity: 104.661 cm^3
• Polarizability: 40.173935 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.0
• LOG S: -2.76
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3