1-[3-({[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}amino)propyl]pyrrolidin-2-one

• ChemBase ID: 188357
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCCN1C(=O)CCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCCN1CCCC1=O)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C22H34N2O3/c1-15-6-3-8-22(2)13-19-16(12-18(15)22)17(21(26)27-19)14-23-9-5-11-24-10-4-7-20(24)25/h16-19,23H,1,3-14H2,2H3/t16-,17?,18?,19-,22-/m1/s1
• InChIKey: NWNADTATLWRPLF-XLOXPUPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}amino)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-({[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-octahydro-3H-naphtho[2,3-b]furan-3-yl]methyl}amino)propyl]pyrrolidin-2-one

Database IDs

• PubChem SID: 164244267
• PubChem CID: 16397057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4131322
• LogD (pH = 7.4): -0.56352997
• Log P: 1.7937496
• Molar Refractivity: 104.6518 cm^3
• Polarizability: 41.593082 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds