(3aR,5R,8aR,9aR)-8a-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 195982
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN(CCc1ncccc1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2)CCc1ccccn1
• InChI: InChI=1S/C23H32N2O3/c1-22-8-5-9-23(15-27-23)20(22)12-17-18(21(26)28-19(17)13-22)14-25(2)11-7-16-6-3-4-10-24-16/h3-4,6,10,17-20H,5,7-9,11-15H2,1-2H3/t17-,18?,19-,20?,22-,23+/m1/s1
• InChIKey: JMHALWDHIFYNGT-OGZOUQQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-8a-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-8a-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164251892
• PubChem CID: 16398694

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.57875454
• LogD (pH = 7.4): 1.0342485
• Log P: 2.6168134
• Molar Refractivity: 106.4666 cm^3
• Polarizability: 42.5699 Å^3
• Polar Surface Area: 54.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds