[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 854331
• Molecular Formular: C18H31N3O
• Molecular Mass: 305.45824
• Monoisotopic Mass: 305.24671263
• SMILES: n1c(cc(o1)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(C)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H31N3O/c1-14(2)17-11-16(22-19-17)13-20(3)12-15-7-6-10-21-9-5-4-8-18(15)21/h11,14-15,18H,4-10,12-13H2,1-3H3/t15-,18+/m0/s1
• InChIKey: QCWPLYOCQBSIGR-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(3-isopropyl-1,2-oxazol-5-yl)methyl]methylamine
• Synonyms: 1-(3-isopropyl-5-isoxazolyl)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1953318
• LogD (pH = 7.4): 0.7178836
• Log P: 3.013178
• Molar Refractivity: 91.6956 cm^3
• Polarizability: 35.448143 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -3.14
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5