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

• ChemBase ID: 574866
• Molecular Formular: C20H27ClN2O
• Molecular Mass: 346.89418
• Monoisotopic Mass: 346.18119117
• SMILES: N1(C(=O)c2c(c(ccc2)C)Cl)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccc(c1Cl)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H27ClN2O/c1-14-4-2-7-18(19(14)21)20(24)23-12-16-8-9-17(13-23)22(11-16)10-15-5-3-6-15/h2,4,7,15-17H,3,5-6,8-13H2,1H3/t16-,17-/m1/s1
• InChIKey: IHAAGIJRMZKDIF-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7389873
• LogD (pH = 7.4): 2.2238286
• Log P: 4.031056
• Molar Refractivity: 99.1903 cm^3
• Polarizability: 38.242447 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: 4.17
• LOG S: -5.29
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3