(1S,2Z,5R)-6,6-dimethyl-2-{1-[4-(pyridin-2-yl)piperazin-1-yl]ethylidene}bicyclo[3.1.0]hexan-3-one

• ChemBase ID: 190384
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: [C@@H]12/C(=C(/N3CCN(c4ncccc4)CC3)\C)/C(=O)C[C@H]2C1(C)C
• Canonical SMILES: O=C1C[C@@H]2[C@H](/C/1=C(/N1CCN(CC1)c1ccccn1)\C)C2(C)C
• InChI: InChI=1S/C19H25N3O/c1-13(17-15(23)12-14-18(17)19(14,2)3)21-8-10-22(11-9-21)16-6-4-5-7-20-16/h4-7,14,18H,8-12H2,1-3H3/b17-13+/t14-,18-/m1/s1
• InChIKey: FICVESBZWGMBSB-UIIKTZNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-6,6-dimethyl-2-{1-[4-(pyridin-2-yl)piperazin-1-yl]ethylidene}bicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-6,6-dimethyl-2-{1-[4-(pyridin-2-yl)piperazin-1-yl]ethylidene}bicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164246294
• PubChem CID: 7079235

CALCULATED PROPERTIES

• Acid pKa: 19.464422
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7812017
• LogD (pH = 7.4): 2.5037634
• Log P: 2.5231423
• Molar Refractivity: 93.9708 cm^3
• Polarizability: 35.131958 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds