3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]propan-1-one

• ChemBase ID: 541018
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1([C@H]2C[C@H]3C[C@@H](C2)C[C@H](C1)C3)C(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N3O/c24-20(6-5-19-21-17-3-1-2-4-18(17)22-19)23-12-15-8-13-7-14(9-15)11-16(23)10-13/h1-4,13-16H,5-12H2,(H,21,22)/t13-,14+,15+,16-
• InChIKey: LTRKDAVGNFGHDR-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• Synonyms: (1R*,3s,6r,8S*)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.824257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4151683
• LogD (pH = 7.4): 2.6448622
• Log P: 2.6488638
• Molar Refractivity: 92.9673 cm^3
• Polarizability: 37.62175 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -4.74
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3