3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase ID: 752482
• Molecular Formular: C21H36N2O2
• Molecular Mass: 348.52274
• Monoisotopic Mass: 348.2776784
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H36N2O2/c1-21(2)18-6-5-17(19(21)14-18)15-23-11-8-16(9-12-23)4-7-20(24)22-10-13-25-3/h5,16,18-19H,4,6-15H2,1-3H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: JCVXUTZGPBIGNJ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• Synonyms: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.878424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1279259
• LogD (pH = 7.4): -0.03845732
• Log P: 2.3056755
• Molar Refractivity: 103.5442 cm^3
• Polarizability: 40.408535 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.37
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7