1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase ID: 667447
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23NO3/c21-19(6-2-12-1-5-17-18(7-12)23-11-22-17)20-9-15-13-3-4-14(8-13)16(15)10-20/h1,5,7,13-16H,2-4,6,8-11H2/t13-,14+,15-,16+
• InChIKey: OEFLMQSXVPTPNC-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5461037
• LogD (pH = 7.4): 2.546104
• Log P: 2.546104
• Molar Refractivity: 85.9271 cm^3
• Polarizability: 33.913944 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -4.6
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3