5-{4-azatricyclo[4.3.1.13,8]undecan-4-yl}-1-(3-methylbutyl)azepan-2-one

• ChemBase ID: 358373
• Molecular Formular: C21H36N2O
• Molecular Mass: 332.52334
• Monoisotopic Mass: 332.28276378
• SMILES: N1(C2CC3CC(C1)CC(C2)C3)C1CCN(C(=O)CC1)CCC(C)C
• Canonical SMILES: CC(CCN1CCC(CCC1=O)N1CC2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C21H36N2O/c1-15(2)5-7-22-8-6-19(3-4-21(22)24)23-14-18-10-16-9-17(11-18)13-20(23)12-16/h15-20H,3-14H2,1-2H3
• InChIKey: OCVATOQUWDSTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-1-(3-methylbutyl)azepan-2-one
• IUPAC Traditional name: 5-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-1-(3-methylbutyl)azepan-2-one
• Synonyms: 5-(4-azatricyclo[4.3.1.1~3,8~]undec-4-yl)-1-(3-methylbutyl)-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3040703
• LogD (pH = 7.4): -0.11942448
• Log P: 3.194379
• Molar Refractivity: 99.1807 cm^3
• Polarizability: 39.234898 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.86
• LOG S: -2.47
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3