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

• ChemBase ID: 450009
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CC1CCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C29H35N3O4/c1-21-7-2-3-12-25(21)29(16-27(34)32(28(29)35)19-23-10-5-13-30-17-23)15-26(33)31(18-22-8-4-9-22)20-24-11-6-14-36-24/h2-3,5,7,10,12-13,17,22,24H,4,6,8-9,11,14-16,18-20H2,1H3
• InChIKey: YUYNAZKVDRBUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.557655
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8199236
• LogD (pH = 7.4): 2.8907006
• Log P: 2.8917024
• Molar Refractivity: 136.5252 cm^3
• Polarizability: 53.089775 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: 3.85
• LOG S: -4.17
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 9