2-(5-{1-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 417414
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C21H31N3O4/c1-19(2)20(3)6-7-21(19,12-16(20)25)18(28)24-8-4-13(5-9-24)15-10-14(22-23-15)11-17(26)27/h10,13,16,25H,4-9,11-12H2,1-3H3,(H,22,23)(H,26,27)/t16-,20+,21-/m0/s1
• InChIKey: RHXKPJBJSFRUKU-DQLDELGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-{1-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• Synonyms: [5-(1-{[(1R*,3S*,4S*)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0608487
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.10642705
• LogD (pH = 7.4): -1.5635909
• Log P: 1.5626264
• Molar Refractivity: 104.4853 cm^3
• Polarizability: 40.482426 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.32
• LOG S: -3.17
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 4