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

• ChemBase ID: 847559
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(C(=O)C(n2cccc2)Cc2nc[nH]c2)[C@H]2C[C@H]3C[C@@H](C2)C[C@H](C1)C3
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C(n1cccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O/c25-20(19(23-3-1-2-4-23)10-17-11-21-13-22-17)24-12-16-6-14-5-15(7-16)9-18(24)8-14/h1-4,11,13-16,18-19H,5-10,12H2,(H,21,22)/t14-,15+,16+,18-,19?
• InChIKey: OXLWVWAUDHHWKK-OBWHYTRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-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-imidazol-4-yl)-2-(pyrrol-1-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-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.087969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5529914
• LogD (pH = 7.4): 2.2830517
• Log P: 2.3326657
• Molar Refractivity: 95.9528 cm^3
• Polarizability: 37.404007 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.4
• LOG S: -3.72
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4