N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanamide

• ChemBase ID: 226767
• Molecular Formular: C31H42N2O4
• Molecular Mass: 506.67618
• Monoisotopic Mass: 506.31445783
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C31H42N2O4/c1-21-24(10-11-29(34)32-20-23-8-7-17-33-16-6-3-9-26(23)33)30(35)36-28-19-27-22(18-25(21)28)12-15-31(37-27)13-4-2-5-14-31/h18-19,23,26H,2-17,20H2,1H3,(H,32,34)/t23-,26+/m0/s1
• InChIKey: YCIUCRDWESOBAM-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanamide

Database IDs

• PubChem SID: 164282677
• PubChem CID: 71753919

CALCULATED PROPERTIES

• Acid pKa: 15.461054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5796273
• LogD (pH = 7.4): 2.899213
• Log P: 4.9528556
• Molar Refractivity: 145.0341 cm^3
• Polarizability: 56.629578 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds