methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylate

• ChemBase ID: 683242
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)N(CCc1ncccc1)C)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H29N3O3/c1-23(22(28)29-4)16-19(20(26(23)3)17-10-6-5-7-11-17)21(27)25(2)15-13-18-12-8-9-14-24-18/h5-12,14,19-20H,13,15-16H2,1-4H3/t19-,20-,23-/m0/s1
• InChIKey: PKXRNTYLOCTCOU-JTAQYXEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-1,2-dimethyl-4-({methyl[2-(2-pyridinyl)ethyl]amino}carbonyl)-5-phenyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5062435
• LogD (pH = 7.4): 2.1659057
• Log P: 2.4931536
• Molar Refractivity: 111.4586 cm^3
• Polarizability: 43.88913 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -3.26
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6