(1S,2Z,5R)-2-(1-{[2-(furan-2-ylmethyl)cyclopentyl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 199087
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC1C(Cc2occc2)CCC1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NC1CCCC1Cc1ccco1
• InChI: InChI=1S/C20H27NO2/c1-12(18-17(22)11-15-19(18)20(15,2)3)21-16-8-4-6-13(16)10-14-7-5-9-23-14/h5,7,9,13,15-16,19,21H,4,6,8,10-11H2,1-3H3/b18-12+/t13?,15-,16?,19-/m1/s1
• InChIKey: OUDJFFXQVMRUTG-FOKSTZFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-(1-{[2-(furan-2-ylmethyl)cyclopentyl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-(1-{[2-(furan-2-ylmethyl)cyclopentyl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164254997
• PubChem CID: 16399325

CALCULATED PROPERTIES

• Acid pKa: 19.524979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0366964
• LogD (pH = 7.4): 3.22445
• Log P: 3.227456
• Molar Refractivity: 92.0966 cm^3
• Polarizability: 35.36052 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds