(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[(pyridin-4-ylmethyl)amino]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 203168
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCc1ccncc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccncc1)C=C1[C@](C2)(C)CCC[C@@H]1C
• 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/h5-6,8-10,14,16-17,19,23H,3-4,7,11-13H2,1-2H3/t14-,16+,17?,19+,21+/m0/s1
• InChIKey: AXMXPBSJTYIHAZ-QHMMHEGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[(pyridin-4-ylmethyl)amino]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[(pyridin-4-ylmethyl)amino]methyl}-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259078
• PubChem CID: 16400575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34320495
• LogD (pH = 7.4): 1.1060072
• Log P: 2.7101152
• Molar Refractivity: 98.129 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