N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase ID: 526738
• Molecular Formular: C30H30N4O3S
• Molecular Mass: 526.6492
• Monoisotopic Mass: 526.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC[C@@H]2[C@H]3C=C[C@H](C3)C2)CCC1)c1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)nc(s2)C)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C30H30N4O3S/c1-17-32-24-14-22(9-10-26(24)38-17)34-29(36)23-5-2-6-25(27(23)30(34)37)33-11-3-4-20(16-33)28(35)31-15-21-13-18-7-8-19(21)12-18/h2,5-10,14,18-21H,3-4,11-13,15-16H2,1H3,(H,31,35)/t18-,19+,20?,21-/m1/s1
• InChIKey: AJOPWRLUWFCRSN-JGUMPVPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• Synonyms: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0098076
• LogD (pH = 7.4): 4.0102434
• Log P: 4.0102487
• Molar Refractivity: 148.4315 cm^3
• Polarizability: 56.846275 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.62
• LOG S: -7.89
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5