(1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 440870
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCc1c[nH]nc1)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C22H30N4O3/c1-25(11-9-15-12-23-24-13-15)20(27)18-17-8-10-22(29-17)14-26(21(28)19(18)22)16-6-4-2-3-5-7-16/h8,10,12-13,16-19H,2-7,9,11,14H2,1H3,(H,23,24)/t17-,18?,19?,22-/m0/s1
• InChIKey: IXBNOOPZZDQKJJ-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-2-cycloheptyl-N-methyl-1-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2919035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3569549
• LogD (pH = 7.4): 1.3570942
• Log P: 1.3570961
• Molar Refractivity: 110.2373 cm^3
• Polarizability: 42.10313 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.83
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5