1-(1,3-dioxo-2-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 783220
• Molecular Formular: C29H33N5O4
• Molecular Mass: 515.60342
• Monoisotopic Mass: 515.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2nnc(o2)C)C)CCC1)CC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C29H33N5O4/c1-17-30-31-24(38-17)16-32(2)26(35)18-5-4-12-33(14-18)23-7-3-6-21-25(23)28(37)34(27(21)36)15-19-13-20-8-9-22(19)29(20)10-11-29/h3,6-9,18-20,22H,4-5,10-16H2,1-2H3
• InChIKey: POYRSHIZBZELSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dioxo-2-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1,3-dioxo-2-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}isoindol-4-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-[1,3-dioxo-2-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.338121
• LogD (pH = 7.4): 1.3381597
• Log P: 1.3381602
• Molar Refractivity: 144.5666 cm^3
• Polarizability: 52.990616 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.57
• LOG S: -5.49
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 6