(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-{[(pyridin-4-ylmethyl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 203366
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@@H](C2)C(=C)CCC1)C)CNCc1ccncc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccncc1)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C21H28N2O2/c1-14-4-3-7-21(2)11-19-16(10-18(14)21)17(20(24)25-19)13-23-12-15-5-8-22-9-6-15/h5-6,8-9,16-19,23H,1,3-4,7,10-13H2,2H3/t16-,17?,18+,19-,21-/m1/s1
• InChIKey: WOKZYNDYKZBGGS-XNACDDMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-{[(pyridin-4-ylmethyl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-{[(pyridin-4-ylmethyl)amino]methyl}-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259276
• PubChem CID: 16400696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27654815
• LogD (pH = 7.4): 1.1870373
• Log P: 2.7680488
• Molar Refractivity: 97.0565 cm^3
• Polarizability: 38.757076 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds