(3aR,7aS)-2-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 816521
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCCC3)CC2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H30N2O2/c23-19(15-5-1-2-6-15)21-11-9-16(10-12-21)20(24)22-13-17-7-3-4-8-18(17)14-22/h3-4,15-18H,1-2,5-14H2/t17-,18+
• InChIKey: UKCHHRMRWFNWCD-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[1-(cyclopentylcarbonyl)-4-piperidinyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9987483
• LogD (pH = 7.4): 1.9987503
• Log P: 1.9987504
• Molar Refractivity: 95.8586 cm^3
• Polarizability: 36.825363 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -4.11
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2