(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-({1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}methyl)-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 185042
• Molecular Formular: C25H40N2O2
• Molecular Mass: 400.5973
• Monoisotopic Mass: 400.30897853
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CC2(CC(C1)(CN(C2)C)C)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2)C)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C25H40N2O2/c1-17-7-6-8-25(4)10-21-18(9-20(17)25)19(22(28)29-21)11-27-15-23(2)12-24(3,16-27)14-26(5)13-23/h18-21H,1,6-16H2,2-5H3/t18-,19?,20+,21-,23?,24?,25-/m1/s1
• InChIKey: PFQRJCHPMNQUKS-IXGQWHMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-({1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}methyl)-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-({1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}methyl)-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164240952
• PubChem CID: 16396164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.640304
• LogD (pH = 7.4): 0.8781307
• Log P: 3.6463907
• Molar Refractivity: 116.7918 cm^3
• Polarizability: 46.71406 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds