3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide

• ChemBase ID: 452436
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: [C@H]1([C@H](c2c(C1)cccc2)N)NC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31N3O/c22-21-17-8-2-1-6-16(17)14-18(21)23-20(25)11-10-15-7-5-13-24-12-4-3-9-19(15)24/h1-2,6,8,15,18-19,21H,3-5,7,9-14,22H2,(H,23,25)/t15-,18-,19+,21-/m0/s1
• InChIKey: ISSBGLRTOLMOEK-RMYQPGKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.90502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.836432
• LogD (pH = 7.4): -1.1467597
• Log P: 2.3881826
• Molar Refractivity: 101.2126 cm^3
• Polarizability: 40.036324 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.42
• LOG S: -4.61
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4