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

• ChemBase ID: 212130
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C3(OC3)CCC1)C2)C)CNCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1c[nH]c3c1cccc3)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C25H32N2O3/c1-24-8-4-9-25(15-29-25)22(24)11-18-19(23(28)30-21(18)12-24)14-26-10-7-16-13-27-20-6-3-2-5-17(16)20/h2-3,5-6,13,18-19,21-22,26-27H,4,7-12,14-15H2,1H3/t18-,19?,21-,22?,24-,25?/m1/s1
• InChIKey: QKDHNIHOHJXFFG-CSKOGEAYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268040
• PubChem CID: 16404272

CALCULATED PROPERTIES

• Acid pKa: 17.167683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31268293
• LogD (pH = 7.4): 1.1539565
• Log P: 3.5203767
• Molar Refractivity: 114.9931 cm^3
• Polarizability: 46.8347 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds