(1R,2R,6S,7S)-4-(8-chloro-2-methylquinoline-4-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 731131
• Molecular Formular: C20H21ClN2O
• Molecular Mass: 340.84654
• Monoisotopic Mass: 340.13424098
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(Cl)ccc3)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Cc1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H21ClN2O/c1-11-7-15(14-3-2-4-18(21)19(14)22-11)20(24)23-9-16-12-5-6-13(8-12)17(16)10-23/h2-4,7,12-13,16-17H,5-6,8-10H2,1H3/t12-,13+,16-,17+
• InChIKey: BITPFHPJCAUSTG-AZQPONJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(8-chloro-2-methylquinoline-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(8-chloro-2-methylquinoline-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(8-chloro-2-methyl-4-quinolinyl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.391095
• LogD (pH = 7.4): 3.3912046
• Log P: 3.391206
• Molar Refractivity: 94.8254 cm^3
• Polarizability: 37.817947 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -4.32
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1