1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[2-(methylamino)ethyl]pyrrolidin-2-one

• ChemBase ID: 520466
• Molecular Formular: C18H30N2O
• Molecular Mass: 290.4436
• Monoisotopic Mass: 290.23581359
• SMILES: N1(C(=O)CCC1CCNC)CCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H30N2O/c1-18(2)14-5-4-13(16(18)12-14)9-11-20-15(8-10-19-3)6-7-17(20)21/h4,14-16,19H,5-12H2,1-3H3/t14-,15?,16-/m0/s1
• InChIKey: FNXHCEWVPUYZIF-AQOJYXMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[2-(methylamino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[2-(methylamino)ethyl]pyrrolidin-2-one
• Synonyms: 1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[2-(methylamino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5014361
• LogD (pH = 7.4): -0.98010504
• Log P: 1.7275187
• Molar Refractivity: 87.4053 cm^3
• Polarizability: 34.197254 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -1.73
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5