1-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 707861
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c23-18(21-10-14-12-5-6-13(9-12)15(14)11-21)7-8-22-17-4-2-1-3-16(17)20-19(22)24/h1-4,12-15H,5-11H2,(H,20,24)/t12-,13+,14-,15+
• InChIKey: VVEPFCGHNVFBJO-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7727123
• LogD (pH = 7.4): 1.7727112
• Log P: 1.7727125
• Molar Refractivity: 92.0883 cm^3
• Polarizability: 34.886894 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -3.72
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 3