methyl (2S)-1-[6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase ID: 608783
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C27H29N3O4/c1-19-17-24(31)25(26(32)29-16-8-12-23(29)27(33)34-2)22(14-13-20-9-4-3-5-10-20)30(19)18-21-11-6-7-15-28-21/h3-7,9-11,15,17,23H,8,12-14,16,18H2,1-2H3/t23-/m0/s1
• InChIKey: BUXCLRDDUITMFJ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carbonyl]pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2020268
• LogD (pH = 7.4): 3.219173
• Log P: 3.2193964
• Molar Refractivity: 131.5327 cm^3
• Polarizability: 49.65464 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -4.48
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 7