methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(3-methylpyridin-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 437238
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1c(cncc1)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C23H29N3O3/c1-15-8-6-7-9-18(15)20-19(12-23(3,26(20)4)22(28)29-5)21(27)25-14-17-10-11-24-13-16(17)2/h6-11,13,19-20H,12,14H2,1-5H3,(H,25,27)/t19-,20-,23-/m0/s1
• InChIKey: UKHXJORFPUDLTP-JTAQYXEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(3-methylpyridin-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(3-methylpyridin-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-({[(3-methyl-4-pyridinyl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5698007
• LogD (pH = 7.4): 2.521814
• Log P: 2.9778357
• Molar Refractivity: 112.4671 cm^3
• Polarizability: 43.732784 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -3.43
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5