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

• ChemBase ID: 575876
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1noc(c1)C)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C22H29N3O4/c1-14-11-15(23-29-14)12-24(2)20(26)18-17-9-10-22(28-17)13-25(21(27)19(18)22)16-7-5-3-4-6-8-16/h9-11,16-19H,3-8,12-13H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: DCNZXNITWNZSSO-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.356512
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4098281
• LogD (pH = 7.4): 1.4098294
• Log P: 1.4098295
• Molar Refractivity: 107.8644 cm^3
• Polarizability: 41.224594 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -3.02
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4