5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 480607
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1C[C@@H](O[C@@H](C1)C)C)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H27N3O4/c1-12-10-22(11-13(2)27-12)19(25)14-3-8-18-17(9-14)21-20(26)23(18)15-4-6-16(24)7-5-15/h3,8-9,12-13,15-16,24H,4-7,10-11H2,1-2H3,(H,21,26)/t12-,13+,15-,16-
• InChIKey: JKHKXIYDOYASBF-UCNSEENLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-1-(trans-4-hydroxycyclohexyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5156026
• LogD (pH = 7.4): 1.5156009
• Log P: 1.5156028
• Molar Refractivity: 102.5783 cm^3
• Polarizability: 38.58816 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -2.73
• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 2