(5'r,7's)-6'-hydroxy-5',7'-dimethyl-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.13,7]decane]-2-one

• ChemBase ID: 182213
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: [C@@]12(N3C[C@]4(C([C@](CN1C4)(C3)C)O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1Nc2c([C@@]31N1C[C@]4(CN3C[C@@](C1)(C4O)C)C)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-15-7-19-9-16(2,13(15)21)10-20(8-15)17(19)11-5-3-4-6-12(11)18-14(17)22/h3-6,13,21H,7-10H2,1-2H3,(H,18,22)/t13?,15-,16+,17-
• InChIKey: LQVISEVAOZSCMX-GBEQRKFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5'r,7's)-6'-hydroxy-5',7'-dimethyl-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2-one
• IUPAC Traditional name: (5'r,7's)-6'-hydroxy-5',7'-dimethyl-1H-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2-one

Database IDs

• PubChem SID: 164238123
• PubChem CID: 927944

CALCULATED PROPERTIES

• Acid pKa: 11.907504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4499806
• LogD (pH = 7.4): 1.4735892
• Log P: 1.4739116
• Molar Refractivity: 84.1888 cm^3
• Polarizability: 32.532116 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds