(3aR,4aR,5R,8aR,9aR)-3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 206143
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H]([C@]3(OC3)CCC1)C2)C)CNCCCn1cncc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCCn1ccnc1)C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C21H31N3O3/c1-20-4-2-5-21(13-26-21)18(20)10-15-16(19(25)27-17(15)11-20)12-22-6-3-8-24-9-7-23-14-24/h7,9,14-18,22H,2-6,8,10-13H2,1H3/t15-,16?,17-,18-,20-,21+/m1/s1
• InChIKey: YPVNDGHUQSAIQK-NHXVDCINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,5R,8aR,9aR)-3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,4aR,5R,8aR,9aR)-3-({[3-(imidazol-1-yl)propyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164262053
• PubChem CID: 16401535

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3729615
• LogD (pH = 7.4): -1.1581697
• Log P: 1.3753669
• Molar Refractivity: 101.3449 cm^3
• Polarizability: 40.291218 Å^3
• Polar Surface Area: 68.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds