(1R,7S)-3-cycloheptyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 744312
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C24H32N2O4/c27-22(25-11-15-16(12-25)18-8-7-17(15)29-18)20-19-9-10-24(30-19)13-26(23(28)21(20)24)14-5-3-1-2-4-6-14/h9-10,14-21H,1-8,11-13H2/t15-,16+,17+,18-,19-,20?,21?,24-/m0/s1
• InChIKey: OIDYHKGRIOREPZ-JVYUIZRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-cycloheptyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-3-cycloheptyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-cycloheptyl-7-[(3aR*,4R*,7S*,7aS*)-octahydro-2H-4,7-epoxyisoindol-2-ylcarbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.359453
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0723118
• LogD (pH = 7.4): 1.0723122
• Log P: 1.0723122
• Molar Refractivity: 110.6976 cm^3
• Polarizability: 43.423862 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.03
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2