(1R,2S)-N1-butyl-N2-(quinolin-2-ylmethyl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 535595
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)NCc1nc2c(cc1)cccc2
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H29N3O2/c1-2-3-14-23-21(26)18-9-5-6-10-19(18)22(27)24-15-17-13-12-16-8-4-7-11-20(16)25-17/h4,7-8,11-13,18-19H,2-3,5-6,9-10,14-15H2,1H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
• InChIKey: JCLAQKVQDVQEJT-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-butyl-N2-(quinolin-2-ylmethyl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-butyl-N2-(quinolin-2-ylmethyl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-butyl-N'-(2-quinolinylmethyl)-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.561367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2292151
• LogD (pH = 7.4): 3.2338078
• Log P: 3.2338667
• Molar Refractivity: 105.4089 cm^3
• Polarizability: 42.58121 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.9
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7