N-(cyclopropylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 435575
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1CC1)CC1OCCC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CC1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C28H33N3O4/c1-20-5-2-3-7-24(20)28(16-26(33)31(27(28)34)18-22-10-12-29-13-11-22)15-25(32)30(17-21-8-9-21)19-23-6-4-14-35-23/h2-3,5,7,10-13,21,23H,4,6,8-9,14-19H2,1H3
• InChIKey: SVVVRMWBNXHYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-(cyclopropylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.55811
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3376832
• LogD (pH = 7.4): 2.4455168
• Log P: 2.4471338
• Molar Refractivity: 131.9242 cm^3
• Polarizability: 51.25008 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -4.83
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 9