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

• ChemBase ID: 206494
• Molecular Formular: C19H32N2O3
• Molecular Mass: 336.46898
• Monoisotopic Mass: 336.24129289
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H]([C@]3(OC3)CCC1)C2)C)CNCCN(C)C
• Canonical SMILES: CN(CCNCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2)C
• InChI: InChI=1S/C19H32N2O3/c1-18-5-4-6-19(12-23-19)16(18)9-13-14(11-20-7-8-21(2)3)17(22)24-15(13)10-18/h13-16,20H,4-12H2,1-3H3/t13-,14?,15-,16-,18-,19+/m1/s1
• InChIKey: HSZUQBRKIIWDTG-ZCQHQITFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262404
• PubChem CID: 16401619

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.904175
• LogD (pH = 7.4): -0.7918104
• Log P: 1.4271247
• Molar Refractivity: 92.5581 cm^3
• Polarizability: 37.321224 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds