N-(3-ethylphenyl)-4-oxo-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]butanamide

• ChemBase ID: 625971
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)C(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C22H30N2O2/c1-2-15-4-3-5-19(11-15)23-21(25)6-7-22(26)24-14-18-9-16-8-17(10-18)13-20(24)12-16/h3-5,11,16-18,20H,2,6-10,12-14H2,1H3,(H,23,25)/t16-,17+,18+,20-
• InChIKey: UTCABXMSTBOHTE-NXWIVVFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-4-oxo-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butanamide
• IUPAC Traditional name: N-(3-ethylphenyl)-4-oxo-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butanamide
• Synonyms: 4-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-N-(3-ethylphenyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4352405
• LogD (pH = 7.4): 3.4352412
• Log P: 3.4352412
• Molar Refractivity: 104.1213 cm^3
• Polarizability: 39.93374 Å^3
• Polar Surface Area: 49.41 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: 3.99
• LOG S: -5.19
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5