2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 584097
• Molecular Formular: C30H41N3O3
• Molecular Mass: 491.66484
• Monoisotopic Mass: 491.31479219
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)NCC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: O=C1CCCN1CCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C30H41N3O3/c1-20-16-26(34)28(29(36)31-19-22-18-23-9-10-24(22)30(23)11-12-30)25(17-21-6-2-3-7-21)33(20)15-5-14-32-13-4-8-27(32)35/h9-10,16,21-24H,2-8,11-15,17-19H2,1H3,(H,31,36)
• InChIKey: MOSLNHYBKMFJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3-carboxamide
• Synonyms: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3599825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8183897
• LogD (pH = 7.4): 2.8183901
• Log P: 2.8183901
• Molar Refractivity: 145.244 cm^3
• Polarizability: 54.511326 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -5.22
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 9