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

• ChemBase ID: 383665
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: C12C(C(=O)N(Cc3n[nH]c(c3)C)C)[C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C22H31N5O3/c1-15-12-16(24-23-15)13-25(2)20(28)18-17-6-7-22(30-17)14-27(21(29)19(18)22)11-10-26-8-4-3-5-9-26/h6-7,12,17-19H,3-5,8-11,13-14H2,1-2H3,(H,23,24)/t17-,18?,19?,22-/m0/s1
• InChIKey: RPRIAWXLCKHWPC-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7319684
• LogD (pH = 7.4): -0.9594163
• Log P: -0.025360499
• Molar Refractivity: 114.6557 cm^3
• Polarizability: 43.554398 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.85
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 6