(1R,5R)-3-(4-chloro-2-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 603661
• Molecular Formular: C20H27ClN2O
• Molecular Mass: 346.89418
• Monoisotopic Mass: 346.18119117
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H27ClN2O/c1-14-9-17(21)6-8-19(14)20(24)23-12-16-5-7-18(13-23)22(11-16)10-15-3-2-4-15/h6,8-9,15-16,18H,2-5,7,10-13H2,1H3/t16-,18-/m1/s1
• InChIKey: XNHKFGGOGVNZFR-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(4-chloro-2-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(4-chloro-2-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(4-chloro-2-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7179885
• LogD (pH = 7.4): 2.1686459
• Log P: 4.031056
• Molar Refractivity: 99.1903 cm^3
• Polarizability: 38.229538 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.83
• LOG S: -5.0
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3