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

• ChemBase ID: 188404
• 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(C2)C(=C)CCC1)C)CNCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccccn1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C21H28N2O2/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)13-22-12-15-7-3-4-9-23-15/h3-4,7,9,16-19,22H,1,5-6,8,10-13H2,2H3/t16-,17?,18?,19-,21-/m1/s1
• InChIKey: BFJNQCPSOZSEFY-UCMFBROFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244314
• PubChem CID: 16397074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3242015
• LogD (pH = 7.4): 2.0576153
• Log P: 2.8495207
• Molar Refractivity: 96.5343 cm^3
• Polarizability: 38.758175 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