1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 588645
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: [C@@]12(C(=O)N3CCC(C(=O)NCc4ccc(cc4)C)CC3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CNC1)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H30N4O2/c1-15-2-4-16(5-3-15)10-24-19(26)17-6-8-25(9-7-17)20(27)21-13-22-11-18(21)12-23-14-21/h2-5,17-18,22-23H,6-14H2,1H3,(H,24,26)/t18-,21-
• InChIKey: XEKZOTYJUIGTAA-XGAFWQRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cis-hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-ylcarbonyl)-N-(4-methylbenzyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.732942
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.015091
• LogD (pH = 7.4): -4.177225
• Log P: 0.049088836
• Molar Refractivity: 105.4385 cm^3
• Polarizability: 41.155476 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.7
• LOG S: -3.35
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4