(3R,4R)-1-(4-methoxybenzoyl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrrolidin-3-ol

• ChemBase ID: 355904
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H26N2O4/c1-24-15-8-2-12(3-9-15)18(23)20-10-16(17(22)11-20)19-13-4-6-14(21)7-5-13/h2-3,8-9,13-14,16-17,19,21-22H,4-7,10-11H2,1H3/t13-,14-,16-,17-/m1/s1
• InChIKey: WRWLJSCEJOLGNF-MUIFIZLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(4-methoxybenzoyl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(4-methoxybenzoyl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-4-[(trans-4-hydroxycyclohexyl)amino]-1-(4-methoxybenzoyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13779
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6831758
• LogD (pH = 7.4): -1.3378499
• Log P: 0.41962275
• Molar Refractivity: 90.4648 cm^3
• Polarizability: 35.4208 Å^3
• Polar Surface Area: 82.03 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: -0.33
• LOG S: -2.67
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4