3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(S)-carbamoyl(phenyl)methyl]propanamide

• ChemBase ID: 647965
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N12[C@@H]([C@H](CCC(=O)N[C@H](C(=O)N)c3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)N)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N3O2/c21-20(25)19(16-7-2-1-3-8-16)22-18(24)12-11-15-9-6-14-23-13-5-4-10-17(15)23/h1-3,7-8,15,17,19H,4-6,9-14H2,(H2,21,25)(H,22,24)/t15-,17+,19-/m0/s1
• InChIKey: DIHFKHUAJUGURQ-WDYCEAGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(S)-carbamoyl(phenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(S)-carbamoyl(phenyl)methyl]propanamide
• Synonyms: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.597607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4990517
• LogD (pH = 7.4): -0.29180905
• Log P: 1.9087408
• Molar Refractivity: 98.2649 cm^3
• Polarizability: 38.590973 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.79
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6