3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-phenylethyl)propanamide

• ChemBase ID: 448243
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: [C@H]12[C@H]([C@@H]3C[C@H]1CC3)CN(C2)CCC(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H28N2O/c1-14(15-5-3-2-4-6-15)21-20(23)9-10-22-12-18-16-7-8-17(11-16)19(18)13-22/h2-6,14,16-19H,7-13H2,1H3,(H,21,23)/t14?,16-,17+,18-,19+
• InChIKey: WCNOAJCHTVQYLQ-ODTJYZKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-(1-phenylethyl)propanamide
• IUPAC Traditional name: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-(1-phenylethyl)propanamide
• Synonyms: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-(1-phenylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.827452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7948043
• LogD (pH = 7.4): -0.1967321
• Log P: 2.6898453
• Molar Refractivity: 93.1004 cm^3
• Polarizability: 36.670937 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.34
• LOG S: -4.33
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5