2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-methylacetamide

• ChemBase ID: 437201
• Molecular Formular: C18H30N2O
• Molecular Mass: 290.4436
• Monoisotopic Mass: 290.23581359
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H30N2O/c1-18(2)15-5-4-14(16(18)11-15)12-20-8-6-13(7-9-20)10-17(21)19-3/h4,13,15-16H,5-12H2,1-3H3,(H,19,21)/t15-,16-/m0/s1
• InChIKey: QBLZSGWAPIWZGP-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-methylacetamide
• Synonyms: 2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.980029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3946946
• LogD (pH = 7.4): 0.07328331
• Log P: 1.9080824
• Molar Refractivity: 87.8997 cm^3
• Polarizability: 34.197254 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.59
• LOG S: -3.53
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4