(3aR,5R,8aR,9aR)-8a-methyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 188141
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN1CCOCC1)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C21H34N2O4/c1-20-3-2-4-21(14-26-21)18(20)11-15-16(19(24)27-17(15)12-20)13-22-5-6-23-7-9-25-10-8-23/h15-18,22H,2-14H2,1H3/t15-,16?,17-,18?,20-,21+/m1/s1
• InChIKey: HDKULJYCKVVOPP-VBSSSLMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-8a-methyl-3-({[2-(morpholin-4-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-({[2-(morpholin-4-yl)ethyl]amino}methyl)-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164244051
• PubChem CID: 16396985

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0133824
• LogD (pH = 7.4): -0.8967482
• Log P: 1.2086244
• Molar Refractivity: 101.6326 cm^3
• Polarizability: 40.980263 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds