(2S,4S,5R)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 444989
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N[C@@H]2CC[C@H](CC2)O)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)N[C@@H]1CC[C@H](CC1)O)C(=O)O)C
• InChI: InChI=1S/C22H33N3O4/c1-14(2)11-22(21(28)29)12-18(19(25(22)3)15-5-4-10-23-13-15)20(27)24-16-6-8-17(26)9-7-16/h4-5,10,13-14,16-19,26H,6-9,11-12H2,1-3H3,(H,24,27)(H,28,29)/t16-,17-,18-,19-,22-/m0/s1
• InChIKey: JOQJDNPUFSMRCK-SHUHUVMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}-2-isobutyl-1-methyl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5146888
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.98429877
• LogD (pH = 7.4): -0.98402315
• Log P: -0.9836462
• Molar Refractivity: 109.3603 cm^3
• Polarizability: 43.159367 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.03
• LOG S: -3.79
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6