(1S)-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]

• ChemBase ID: 189061
• Molecular Formular: C17H25N
• Molecular Mass: 243.3871
• Monoisotopic Mass: 243.19869981
• SMILES: c12NC3(CC(c1cccc2C)C)CCCCCC3
• Canonical SMILES: CC1CC2(CCCCCC2)Nc2c1cccc2C
• InChI: InChI=1S/C17H25N/c1-13-8-7-9-15-14(2)12-17(18-16(13)15)10-5-3-4-6-11-17/h7-9,14,18H,3-6,10-12H2,1-2H3
• InChIKey: BWOUCGMRKDIKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]
• IUPAC Traditional name: (1S)-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]

Database IDs

• PubChem SID: 164244971
• PubChem CID: 5213420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8187785
• LogD (pH = 7.4): 4.897428
• Log P: 4.8985295
• Molar Refractivity: 79.257 cm^3
• Polarizability: 30.162928 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds